C3H4   -   Allene

Molecular constants for allene in vibrationally excited states

Parameter Vibrational State Ref.
ν11 = 1 ν10 = 1 ν9 = 1
B [MHz] 8904.434(4) 8879.325(7) 8890.310(20) 87017
DJ [kHz] 3.58(63) 3.50(83) 2.65 a
µ [C · m]
    µ [D]
0.033(3)  10-30 
     0.010(1)
0.151(2)  10-30 
     0.0452(6)
 
 
a Value fixed.

 

 

Molecular constants for allene-d1 and allene-1,1-d2

Parameter CDHCCH2 CD2CCH2 Ref.
A [MHz] 117 600.541(744) 96 431.962 a 86012
B [MHz] 8374.299(39) 7955.141(7)
C [MHz] 8261.946(41) 7737.167(7)
ΔJ [kHz] 3.06(44) 2.374(270)
ΔJK [kHz] 154.(19) 129.57(84)
ΔK [kHz] 2160.(460) 1316. a
δJ [kHz] 0.0635(12) 0.0758(4)
δK [kHz] -87.2(25) -2.24(19)
Electric Dipole Moment
µ [C · m]
    µ [D]
  0.0103(10) 10-30 
    0.0031(3)
73081
 
a Constrained at the value from F. Hegelund and J. Kauppinen, J. Mol. Spectrosc. 110, 106 (1985).

 


 

C3H4   -   Cyclopropene

Molecular constants for 1,2-dideuterocyclopropene

Parameter _CHCH2_CH _CDCH2_CD Ref.
A″ [MHz] 30 061.2906(16) 23 178.165(25) a
B″ [MHz] 21 825.7814(10) 20 102.070(25)
C″ [MHz] 13 795.7624(8) 11 585.453(17)
τ1 [MHz] -0.486 516(89) -0.2772(426)
τ2 [MHz] -0.121 949(28) -0.0667(136)
τ3 [MHz] 4.1633(4) 5.1(2)
τaaaa [MHz] -0.207 119(78) -0.1357(57)
τbbbb [MHz] -0.154 729(22) -0.1389(109)
τcccc [MHz] -0.026 625(18)  
HJK [Hz] -0.393(96)
HKJ [Hz] 1.69(29)
HK [Hz] -1.354(380)
hJ [Hz] 0.0364(12)
hJK [Hz] -0.168(54)
hK [Hz] 1.249(13)
Dipole Moment
µa [C · m]
    µa [D]
1.514(33)  10-30 
    0.454(10)
1.553(33)  10-30 
    0.461(10)
59017

  a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1988).

 

 

Molecular constants for 13C113C2, D2 (methlenic), and D (ethlenic) species of cyclopropene

Parameter _13CHCH2_CH _CH13CH2_CH _CHCHD_CH Ref. _CDCH2_CH Ref.
A [MHz] 30 062.00(31) 29 369.26(24) 28 792.96(21) 75050 26 898.7 59017
B [MHz] 21 129.22(22) 21 601.94(18) 19 356.66(19) 20 520.1
C [MHz] 13 513.62(22) 13 560.06(18) 13 011.74(19) 12 606.1
Dipole Moment
µa [C · m]
    µa [D]
  1.488  10-30 
    0.446
59017 1.478  10-30 
    0.443
59017
µb [C · m]
    µb [D]
  0.520(67)  10-30 
    0.156(20)
µc [C · m]
    µc [D]
1.478  10-30 
    0.443
 

 


 

C3H4   -   Propyne

Molecular constants for propyne and 13C-propyne in the ground vibrational state

Parameter CH3CCH 13CH3CCH CH313CCH CH3C13CH Ref.
B0 [MHz] 8545.877 12(6) 8313.2469(22) 8542.3321(17) 8290.2498(16) 79038
DJ [kHz] 2.9423(7) 2.796(23) 2.936(17) 2.801(16)
DJK [kHz] 163.473(10) 155.201(61) 162.857(59) 155.533(57)
DK a [kHz] 2983. 2991. 2984. 2991.
HJJJ [Hz] 0.0097(20) -0.044(62) -0.048(50) 0.117(45)
HJJK [Hz] 0.935(68) 0.84(20) 1.24(21) 0.78(18)
HJKK [Hz] 5.23(14) 5.09(67) 4.80(38) 5.56(57)
Dipole Moment
µ [C · m]
    µ [D]
2.603  10-30 
    0.7804
66042
Magnetic Constants
g [µN] 0.003 50(15) 69064
g [µN] 0.295 75055
χ - χ 7.74(14) 10-6 erg/G2 · mol 69064
θ 4.82(23) 10-26 esu · cm2

  a Calculated from the force field in [76058].

 

 

Molecular constants for deuterated species of CH3CCH.
Rotational, centrifugal distortion, and hyperfine constants in MHz

Species B0 C0 DJ DJK eQq Ref.
CH3CCD 7788.1699(26)   0.002 87(38) 0.1414(25) 0.228(2) a b
CD3CCH 7355.7680(122) 0.002 27(40) 0.103 86(26) c a
CD3CCD 6734.32(5) ~0.002 0.09   55018
CH2DCCH 8155.67(10) 8025.46(10) ~0.003 0.13
CHD2CCH 7765.73(10) 7630.99(10) ~0.002 0.13
CH2DCCD 7440.77(10) 7331.96(10) ~0.001 0.12
CHD2CCD 7095.09(10) 6982.56(10)   0.11
Dipole Moment for CD3CCH
µ[C · m]
    µ [D]
(K=0) 2.6278(4)  10-30 
    (K=0) 0.787 80(13)
  70029
µ[C · m]
    µ [D]
(K=2) 2.6273(7)  10-30 
    (K=2) 0.787 65(21)
µ[C · m]
    µ [D]
(K=3) 2.6265(5)  10-30 
    (K=3) 0.787 41(14)
 
a From [82035]. For CD3CCH eqaaQ = -0.0550(5) MHz, eqzzQ = 0.174(6) MHz, and cD = 0.06(9) kHz.
 
b J. Phys. Chem. Ref. Data 18(3) 1245-1524 (1989).
 
c From [70029]

 

 

Molecular constants for 13C-propyne in the ν4 and ν5 vibrational states

Parameter ν9 = 1
Excited State
ν9 = 2
Excited State
Ref. ν5 = 1
Excited State
Ref.
Rotational Constants
Aυ [MHz] 142 433. 137 392. 86019    
Bυ [MHz] 8551.0547 8556.1996 8508.119(3) 80038
DJ [MHz] 0.002 86 0.002 96 0.0018(2)
DJK [MHz] 0.1659 0.1672 0.169(1)
qυ [MHz] 2.2592 2.2613  
q12 [MHz] -5. -10.
|u| [MHz] 0.000 43  
ζ9 [MHz] 1.000 0.94
(Bυ - Cυ + Cυ ζ9)-1 [MHz] 0.000 1174  
ηJ [MHz] 0.4645 0.4687
Electric Dipole Moment
µ [C · m]
    µ [D]
1.93(40)  10-30 
    0.58(12) a
  86019 2.653(33)  10-30 
    0.7954(10)
80038

  a From measurement of linewidth.

 

 

Molecular constants for 13C-propyne in the ν10 excited vibrational states

Parameter a ν10 = 1 Ref. ν10 = 2 Ref. ν10 = 3 Ref. ν10 = 4 Ref.
Bυ b [MHz] 8569.9919 69063 8593.9546 85015 8617.624 86007 8640.569 86020
DJ [MHz] 0.003 018 0.003 12 0.0086 0.002 974
DJK [MHz] 0.1638 0.1642 0.1095 0.1653
ρ* [MHz] 0.001950      
qJ [MHz] 4.1938 4.1938 4.1778 4.177 86
q52/(Bυ - Cυ + ζ10) [MHz] -0.002 051      
γ [MHz]   -0.2164 -0.2143 -0.1798
ζ [MHz] 0.889 0.750 0.76
q12 [MHz] -33.681 -37.64 -38.
d12 [MHz] 112.11 77.1 81.
χ [MHz] 147 834.   144 800.
ηJ [MHz]   0.4007 0.337 14
ηJJ [MHz] 0.001 49 0.001 25
ηJK [MHz] 0.002 96 0.003
α10 [MHz] -24.280 b 85015  
γ10 [MHz] 0.123 b
 
a See references cited for definition of the parameters.
 
b Uncertainties are a few units in the least significant figure.   Bν10 = B0 - α10 - q10 + γ11   and   B2ν10 = B0 - 2α10 - 4γ10.


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