Parameter | Value a | Ref. |
---|---|---|
B [MHz] | 2982.4980(11) | 84027 |
DJ [kHz] | 0.2570(9) | |
DJK [kHz] | 9.776(12) | |
G [kHz] | -93.90(11) | |
L [kHz] | 25.97(6) | |
C [kHz] | -38.2(1) | |
s2L [kHz] | 2.65(15) | |
s b | 0.319(9) | |
V3 b (cm-1) | 5.62(16) | |
F b [kHz] | -123.2(75) |
a The uncertainties are 2.5 times standard deviations. See
[84027] for
definition of parameters. b Derived from other constants. |
Parameter | Ground State | ν24 = 1 Methyl torsion |
ν15 = 1 C≡C-C |
Ref. |
---|---|---|---|---|
A″ [MHz] | 27 147.8126(50) | 28 014.44(97) | 26 407.94(25) | a |
B″ [MHz] | 4546.479 32(83) | 4544.7101(82) | 4559.084(8) | |
C″ [MHz] | 4086.875 10(80) | 4086.3148(95) | 4092.689(4) | |
τ1 [kHz] | 0.150 285(16) | 0.2328(30) | 0.0786(13) | |
τ2 [kHz] | 0.011 8211(46) | 0.023 17(52) | ||
τ3 b [kHz] | 1.019(1) | 1.31(12) | 0.077(26) | |
τaaaa [kHz] | -2.147 587(584) | -2.75(354) | 3.71(78) | |
τbbbb [kHz] | -0.016 0141(43) | -0.015 469(83) | -0.015 969(65) | |
τcccc [kHz] | -0.005 9185(41) | -0.004 26(38) | -0.005 428(16) | |
HJ [Hz] | 0.009 33(36) | |||
HJK [Hz] | -0.3410(280) | -4.84(41) | ||
HKJ [Hz] | -0.6504(933) | |||
HK [Hz] | 33.55(130) | |||
hJ [Hz] | 0.006 81(22) | |||
hJK [Hz] | 0.1754(238) | |||
hK [Hz] | -15.68(196) | |||
Internal Rotation Constants | ||||
ω1(s) | 85014, 83039 | |||
θ(a,i) | 47.55(19)° | 48.454(13)° | ||
3.180(12) | 3.1635 c | |||
s | 82.81(8) | 86.57(26) | ||
F [GHz] | 175.30(66) | 176.162 | ||
V3 (cm-1) | 1089.9(53) | 1144.8(4) | ||
Electric Dipole Moment | ||||
µa [C · m] µa [D] |
0.763(3) |
83038 | ||
µb [C · m] µb [D] |
0.170(4) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b The value of τ3 is fixed by setting R6 = 0. c Assumed value. |
Vibrational State | A [MHz] | B [MHz] | C [MHz] | DJK [kHz] | Ref. | ||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ν15 = 2 | 25 728.(39) | 4571.424(23) | 4098.195(23) | -8.8(21) | 83038 | ||||||||||||||||||||||||||||||||||||||||
ν15 = 3 | 25 000.(32) | 4583.534(26) | 4103.500(29) | 21.2(25) | |||||||||||||||||||||||||||||||||||||||||
ν14 = 1 | 26 991.(38) | 4547.096(23) | 4091.436(23) | -45.6(22) | |||||||||||||||||||||||||||||||||||||||||
Comments: The following transitions were not included in the fit: |
|||||||||||||||||||||||||||||||||||||||||||||
|
Parameter | Value | Ref. |
---|---|---|
Rotational Constants | ||
A [MHz] | 34 023.(46) | a |
B [MHz] | 4201.278(14) | |
C [MHz] | 3928.099(15) | |
ΔJ [kHz] | 1.78(16) | |
ΔJK [kHz] | -56.82(63) | |
δJ [kHz] | 0.32(25) | |
Internal Rotational Constants b | ||
3.103 | ||
θ | 38.16° | |
V3 (cm-1) | 556.94(87) | |
Δ0 [MHz] | -151.9 | |
β | 0.096 73 | |
ρ | 0.165 03 | |
Dipole Moment | ||
µc [C · m] µc [D] |
0.394(2) |
57016 |
µb [C · m] µb [D] |
0.070(1) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b Only the rotational constants and V3 were fit. |
Species | A [MHz] | B [MHz] | C [MHz] | Ref. |
---|---|---|---|---|
Rotational Constants | ||||
17 311.974(40) | 9313.516(32) | 8393.521(30) | a | |
(1-13C) | 16 934.17(14) | 9298.37(18) | 8316.53(14) | 69057 |
(2-13C) | 17 256.84(13) | 9085.62(17) | 8220.44(13) | |
(7,9-D2) | 16 221.47(13) | 8164.35(17) | 7670.79(13) | |
(5-D) | 15 554.92(8) | 9151.50(10) | 8077.18(8) | |
Dipole Moment | ||||
µc [C · m] µc [D] |
0.675(10) |
66041 | ||
Zeeman Constants | ||||
gaa | 0.0593(2) b µN | 72061 | ||
gbb | 0.0025(2) b µN | |||
gcc | 0.0412(2) b µN | |||
2χaa - χbb - χcc | ||||
-χaa + 2χbb - χcc |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b Sign not determined, but positive values are favored. |
Parameter | Cyclobutene | 1-13C-Cyclobutene | 3-13C-Cyclobutene | Ref. |
---|---|---|---|---|
Rotational Constants | ||||
A″ [MHz] | 12 892.8825(23) | 12 784.7842(71) | 12 742.881(16) | a |
B″ [MHz] | 12 226.1058(22) | 12 015.5953(71) | 12 033.857(16) | |
C″ [MHz] | 6816.2674(13) | 6720.5173(65) | 6714.547(14) | |
τ1 [kHz] | -0.047 866(2693) | -0.051 34(301) | -0.047 76(664) | |
τ2 [kHz] | -0.012 535(902) | -0.013 98(101) | -0.012 85(223) | |
τ3 b [kHz] | 1.80(3) | 1.52(3) | 1.58(8) | |
τaaaa [kHz] | -0.028 287(839) | -0.030 417(940) | -0.030 02(208) | |
τbbbb [kHz] | -0.026 388(860) | -0.028 334(961) | -0.027 62(212) | |
Electric Dipole Moment | ||||
µa [C · m] µa [D] |
0.131(1) |
65029 | ||
Zeeman Constants | ||||
gaa | -0.0516(7) µN | 70063 | ||
gbb | -0.0663(7) µN | |||
gcc | -0.0219(6) µN | |||
2χaa - χbb - χcc | ||||
-χaa + 2χbb - χcc | ||||
Qaa | ||||
Qbb | ||||
Qcc |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b The value of τ3 is fixed by setting R6 = 0. |
Parameter | Ref. | ||
---|---|---|---|
Rotational Constants | |||
A″ [MHz] | 12 658.7572(50) | 12 419.2632(50) | a |
B″ [MHz] | 11 220.9574(54) | 11 431.6151(51) | |
C″ [MHz] | 6432.0155(37) | 6557.7960(33) | |
τ1 [kHz] | -0.030 95(416) | -0.045 05(386) | |
τ2 [kHz] | -0.008 33(138) | -0.012 90(129) | |
τ3 b [kHz] | 0.62(2) | 0.92(3) | |
τaaaa [kHz] | -0.0297(11) | -0.0316(11) | |
τbbbb [kHz] | -0.0217(13) | -0.0268(12) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b The value of τ3 is fixed by setting R6 = 0. |
Parameter | Ground State |
Ref. | Torsional State |
Ref. | |
---|---|---|---|---|---|
Rotational Constants | |||||
A [MHz] | 20 549.975(92) | a | 20 322.347 | 69066 | |
B [MHz] | 6357.084(28) | 6342.620 | |||
C [MHz] | 5176.431(17) | 5172.440 | |||
ΔJ [kHz] | 2.67(134) | ||||
ΔJK [kHz] | 9.98(314) | ||||
ΔK [kHz] | 77.0(72) | ||||
δJ [kHz] | 0.39(6) | ||||
δK [kHz] | 6.9(50) | ||||
Internal Rotational Constants | |||||
3.124 b | a | 3.124 b | 69066 | ||
θ | 6.16° b | ||||
λa | 0.994 23 | 0.9922(65) | |||
λb | -0.107 30 | -0.1262(52) | |||
V3 (cm-1) | 488.27(28) | 483.3(7) | |||
Dipole Moment | |||||
µa [C · m] µa [D] |
0.818(8) |
69066 | |||
µb [C · m] µb [D] |
0.19(2) |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b Assumed parameter. Comments:In [69066] a quantum number error 616-616 has been corrected to 616-615 and the 827-826 transition deviates by 1 MHz and thus, was not fit. |
Parameter | Value | Ref. |
---|---|---|
A″ [MHz] | 19 415.25(88) | a |
B″ [MHz] | 6877.1615(65) | |
C″ [MHz] | 5445.1776(80) | |
τ1 [kHz] | -0.092 52(813) | |
τ2 [kHz] | -0.017 84(239) | |
τ3 b [kHz] | 0.53(22) | |
τbbbb [kHz] | -0.0099(20) | |
τcccc [kHz] | -0.0052(24) | |
Dipole Moment | ||
µa [C · m] µa [D] |
0.402 |
70062 |
Zeeman Constants | ||
gaa µN | -0.0672(7) | 70063 |
gbb µN | -0.0231(4) | |
gcc µN | +0.0244(4) | |
2χaa - χbb - χcc | ||
-χaa + 2χbb - χcc |
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989). b Value of τ3 fixed by setting R6 = 0. |
Parameter | Ref. | |||
---|---|---|---|---|
A [MHz] | 19 424.(10) | 19 422.(10) | 18 998.1(1) | 70062 |
B [MHz] | 6641.30(3) | 6869.05(3) | 6795.51(3) | |
C [MHz] | 5296.18(3) | 5440.07(3) | 5360.78(3) |