Parameter | cis-1-butene | skew-1-butene | Ref. |
---|---|---|---|
Rotational Constants | |||
A″ [MHz] | 15 302.559(25) | 22557.431(33) | a |
B″ [MHz] | 5574.9560(64) | 4156.123(13) | |
C″ [MHz] | 4303.1269(75) | 4056.202(13) | |
τ1 [kHz] | b | 0.2425(66) | |
τ2 [kHz] | -4.3111(4) | 28.50(221) | |
τ3 [kHz] | 0.37(3) | 6.86(150) | |
τaaaa [kHz] | -0.103(21) | b | |
τbbbb [kHz] | -21.528(804) | -8.422(2053) | |
τcccc [kHz] | -5.093(1009) | -15.033(2020) | |
Electric Dipole Moment | |||
µa [C · m] µa [D] |
0.368(4) |
0.345(7) |
68043 |
µb [C · m] µb [D] |
0.237(6) |
0.081(11) |
|
µc [C · m] µc [D] |
0.059(16) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b Not determinable. Comments: An error in reference [68043] has been corrected. The 111-000 transition frequency for skew-1-butene should be 26 713.84 rather than 26 613.84. |
Parameter | cis-1-butene | skew-1-butene | Ref. |
---|---|---|---|
CC Torsion υ=1 | |||
A [MHz] | 15338.60 | 22545.89 | 68043 |
B [MHz] | 5539.25 | 4166.65 | |
C [MHz] | 4301.14 | 4068.25 | |
CC Torsion υ=2 | |||
A [MHz] | 15392.70 | 22542.82 a 22543.99 a |
|
B [MHz] | 5516.67 | 4177.15 | |
C [MHz] | 4294.62 | 4078.45 | |
Methyl Torsion υ=1 | |||
A [MHz] | 15274.57 | 22571.19 | |
B [MHz] | 5547.22 | 4150.52 | |
C [MHz] | 4290.53 | 4052.51 | |
Methyl Torsion υ=2 | |||
A [MHz] | 15274.57 | ||
B [MHz] | 5519.95 | ||
C [MHz] | 4278.05 | ||
Skeletal Bend υ=1 | |||
B [MHz] | 4148.85 | ||
C [MHz] | 4043.08 |
Species a | Parameter | cis-1-butene | skew-1-butene | Ref. |
---|---|---|---|---|
1-d | A [MHz] | 15 154.73 | 22 159.8 | 68043 |
B [MHz] | 5197.01 | 3924.04 | ||
C [MHz] | 4063.89 | 3823.00 | ||
2-d | A [MHz] | 14 279.29 | 21 083.7 | |
B [MHz] | 5518.02 | 4006.04 | ||
C [MHz] | 4185.50 | 3924.16 | ||
3-d | A [MHz] | 14 381.80 | 20477. | |
B [MHz] | 5456.94 | 4108.80 | ||
C [MHz] | 4159.06 | 4002.65 | ||
4-d | A [MHz] | 14 261.64 | 20342.4 | |
B [MHz] | 5474.89 | 4113.03 | ||
C [MHz] | 4207.41 | 3981.11 | ||
5-d | A [MHz] | 20592.9 | ||
B [MHz] | 4143.13 | |||
C [MHz] | 3993.69 | |||
6-d | A [MHz] | 15 233.15 | ||
B [MHz] | 5209.19 | 3925.09 | ||
C [MHz] | 4077.42 | 3837.82 | ||
7-d | A [MHz] | 14367.82 | ||
B [MHz] | 5441.16 | 4023.63 | ||
C [MHz] | 4197.86 | 3902.19 | ||
8-d | B [MHz] | 4047.80 | ||
C [MHz] | 3946.61 | |||
1,1-d2 | A [MHz] | 14 187.125(11) | 20 858.(200) | 81038 |
B [MHz] | 5148.606(4) | 3795.009(34) | 80033 | |
C [MHz] | 3962.463(4) | 3710.571(34) | ||
1,3-d2 | A [MHz] | 14197.37 | 20173. | 68043 |
B [MHz] | 5105.83 | 3880.38 | ||
C [MHz] | 3937.88 | 3780.03 | ||
2,3-d2 | B [MHz] | 3980.54 | ||
C [MHz] | 3857.63 | |||
4,5-d2 | B [MHz] | 4081.14 | ||
C [MHz] | 3939.25 | |||
4,6-d2 | B [MHz] | 3886.88 | ||
C [MHz] | 3774.58 | |||
4,7-d2 | B [MHz] | 3974.43 | ||
C [MHz] | 3844.13 | |||
4,8-d2 | B [MHz] | 4024.61 | ||
C [MHz] | 3861.02 | |||
5,6-d2 | B [MHz] | 3915.52 | ||
C [MHz] | 3782.18 | |||
5,7-d2 | B [MHz] | 4016.84 | ||
C [MHz] | 3839.49 | |||
5,8-d2 | B [MHz] | 4021.58 | ||
C [MHz] | 3901.38 | |||
d8 | A [MHz] | 10 597.801(8) | 81038 | |
B [MHz] | 4412.849(6) | 3313.17 | 79033 | |
C [MHz] | 3374.997(6) | 3221.16 | ||
1-13C | A [MHz] | 15 148.537(16) | 81038 | |
B [MHz] | 5442.077(3) | 4044.66 | 79033 | |
C [MHz] | 4211.638(3) | 3952.64 | ||
4-13C | B [MHz] | 4053.72 | 79033 | |
C [MHz] | 3956.64 |
Parameter | cis-1,1-d2 | cis-1-13C | cis-1-d8 | Ref. | skew-1,1-d2 | Ref. |
---|---|---|---|---|---|---|
ΔJ [kHz] | 2.959(56) | 3.37(6) | 2.01(12) | 81038 | 3.13(24) | 80033 |
ΔJK [kHz] | -7.94(32) | -9.90(27) | -4.16(15) | -53.89(72) | ||
ΔK [kHz] | 24.8(12) | 31.7(34) | 11.6(10) | |||
δJ [kHz] | 0.888(25) | 0.991(14) | 0.590(10) | -0.82(40) | 80033 | |
δK [kHz] | 3.67(7) | 4.15(36) | 1.06(22) |
Parameter | CH3CHCHCH3 | Ref. | Parameter | CH3CHCHCH3 | Ref. | |
---|---|---|---|---|---|---|
A1A1 State | Rigid Rotor | A1A1 State | ||||
Rotational Constants | ||||||
A [MHz] | 16086.12 | 70067 | A [MHz] | 16059.61 | 16085.76 | 68049 |
B [MHz] | 5144.33 | B [MHz] | 5139.15 | 5144.61 | ||
C [MHz] | 4087.93 | C [MHz] | 4088.16 | 4088.16 | ||
Internal Rotational Constants | ||||||
3.130 | 70067 | 3.194 a | 68049 | |||
λa | 0.5850(12) | λa | 35.0° a | |||
λb | 0.8111(9) | |||||
r | 0.94504 | α | 0.058 199 b | |||
q | 0.0131 | β | 0.026 598 b | |||
s | 20.39(11) | s | 20.332 | |||
F [GHz] | 170.937 | F [GHz] | 167.54 | |||
V3 (cm-1) | 261.7(14) | V3 (cm-1) | 255.8 | |||
Electric Dipole Moment | ||||||
µb [C · m] µb [D] |
0.253(5) |
70067 | µb [C · m] µb [D] |
0.257(10) |
68049 |
a Assumed. b The values are defined as Comments: The 716 - 707 transition reported at 31 829.11 MHz deviates by about 3 MHz in the analysis and was not fit. |
Parameter | sym-CH2DCHCHCH3 Value |
asy-CH2DCHCHCH3 Value |
CH3CDCDCH3 Value |
Ref. |
---|---|---|---|---|
Rotational Constants | ||||
A-C (A1) [MHz] | 11 040.37 | 11 681.12 | 10 033.99 | 70067 |
B-C (A1) [MHz] | 1101.06 | 938.69 | 1155.42 | |
A-C (A2) [MHz] | 11 672.24 | |||
B-C (A2) [MHz] | 937.77 | |||
Internal Rotational Constants a | ||||
λa | 0.5538(16) | 0.5684(28) | 0.5883(54) | |
λb | 0.8259(12) | 0.8228(20) b | 0.8086(39) | |
3.130 | 3.130 | 3.130 | ||
r | 0.94904 | 0.94823 | 0.95002 | |
F [GHz] | 170.184 | 170.329 | 170.026 | |
s | 20.42(2) | 20.66(4) | 20.96(7) | |
V3 (cm-1) | 260.9(3) | 264.2(5) | 267.6(9) |
a Values with no uncertainties are calculated from other constants. b Value for |
Parameter | Value | Ref. | |
---|---|---|---|
Rotational Constants | |||
A-C (A1A1) [MHz] | 10 942.28 | 70067 | |
B-C (A1A1) [MHz] | 1107.63 | ||
Internal Rotational Constants a | |||
A1 State | A2 State | ||
λa | -0.5700(164) | 0.6118(124) | |
λb | 0.8216(114) | 0.7910(96) | |
3.130 | 3.130 | ||
r | 0.948 83 | 0.948 83 | |
q | 0.011 78 | 0.011 78 | |
F [GHz] | 170.248 | 170.248 | |
s | 20.68(11) | 20.61(11) | |
x | -0.012 45 | ||
V3 (cm-1) | 264.4(14) | 264.4(14) |
Parameter | CD3CDCDCD3 | CD3CHCHCD3 | Ref. |
---|---|---|---|
Rotational Constants | |||
A [MHz] | 11 136.1(3) | 12 684.2(2) | 79039 |
B [MHz] | 3997.05(14) | 4008.11(4) | |
C [MHz] | 3170.96(11) | 3346.45(4) | |
Internal Rotational Constants | |||
5.83(20) | 5.98(20) | ||
θ | 54.08(12) | 54.27(1) | |
s | 40.34(10) | 39.31(8) | |
V3 (cm-1) | 284.(11) | 272.(11) |
(CH3)2C=CH2 | ||||
---|---|---|---|---|
Parameter | Ground State | υt = 11 State | υt = 12 State | Ref. |
Rotational Constants a | ||||
A [MHz] | 9133.31(3) | 9132.01(3) | 9140.61(3) | 75058 |
B [MHz] | 8381.80(3) | 8369.09(3) | 8353.22(3) | |
C [MHz] | 4615.97(2) | 4613.46(2) | 4613.41(2) | |
ΔJK [kHz] | -16.70(7) | |||
ΔJ [kHz] | 7.88(46) | |||
δJ [kHz] | -65.3(30) | |||
δK [kHz] | -19.385(48) | |||
Internal Rotational Constants | ||||
3.18(1) | 3.18 b | |||
θ | 58.21(6)° | 58.21 b | ||
V3 (cm-1) | 759.8(32) | 767.9(35) | ||
V′12 (cm-1) | -74.(11) | |||
Δ0 [MHz] | -9.659(58) | |||
ρ | 0.056 20(20) | |||
β [rad] | 0.5172(12) | |||
Electric Dipole Moment | ||||
µb [C · m] µb [D] |
0.503(9) |
61014 |
a Representation IIIr was used. b Values fixed. |
Parameter | AA State | Ref. |
---|---|---|
A″ [MHz] | 9133.392(35) | a |
B″ [MHz] | 8381.846(35) | |
C″ [MHz] | 4615.966(35) | |
τ1 [kHz] | -0.021(25) | |
τ2 [kHz] | -0.0054(84) | |
τ3 [kHz] | 0.60(25) b | |
τaaaa [kHz] | -0.028(8) | |
τbbbb [kHz] | -0.029(8) | |
τcccc [kHz] | 0.0041(85) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b The value of τ3 is fixed by setting R6 = 0. |
Species | A [MHz] | B [MHz] | C [MHz] | Ref. |
---|---|---|---|---|
sym-CH2DCH3CCH2 | 9132.59 | 7788.98 | 4431.05 | 61014 |
asy-CH2DCH3CCH2 | 8819.46 | 7981.08 | 4469.59 | |
(CH3)2CCHD | 8693.49 | 8114.67 | 4422.67 | 63027 |
(CH3)2C13CH2 | 8810.08 | 8381.73 | 4531.84 | |
CH313CH3CCH2 | 9074.31 | 8149.00 | 4529.72 |
Parameter | Ref. | |
---|---|---|
Rotational Constants | ||
A″ [MHz] | 15 503.225(33) | a |
B″ [MHz] | 6363.4072(78) | |
C″ [MHz] | 5586.4839(69) | |
τ1 [kHz] | -0.0077(53) | |
τ2 [kHz] | -0.0017(15) | |
τ3 b [kHz] | 0.147(58) | |
τaaaa [kHz] | -0.112(41) | |
τbbbb [kHz] | -0.0028(6) | |
Internal Rotation Barrier | ||
V3 (cm-1) | 1001.(18) | 68048 |
Dipole Moment | ||
µa [C · m] µa [D] |
0.097(1) |
68048 |
µc [C · m] µc [D] |
0.100(5) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b The value of τ3 is fixed by setting R6 = 0. |
Parameter | Equatorian | Axial | Ref. |
---|---|---|---|
A [MHz] | 10 617.908(17) | 10 377.613(18) | 87024 |
B [MHz] | 9817.535(17) | 9975.708(18) | |
C [MHz] | 6050.794(17) | 6193.449(18) | |
ΔJ [kHz] | 4.3(22) | 5.3(20) | |
ΔJK [kHz] | -3.18(89) | -4.4(12) | |
ΔK [kHz] | 6.04(66) | 6.25(83) | |
δJ [kHz] | 0.79(13) | 0.95(19) | |
δK [kHz] | 1.31(37) | 0.65(45) | |
HKJ [Hz] | -0.0079(6) | -0.014(7) | |
Electric Dipole Moment | |||
µa [C · m] µa [D] |
0.0043(14) |
87024 | |
µc [C · m] µc [D] |
0.0043(14) |