C2H6   -   Ethane

Molecular constants for 12C and 13C
isotopic forms of CH3CD3

Parameter CH3CD3 Ref. 13CH3CD3 CH313CD3 Ref.
B [MHz] 16 503.81(81) 84030  16 088.428(30) 16 251.914(30) 77039 
DJ [MHz] 0.0195(14)  
DJK [MHz] 0.0493(66)
DK [MHz] 0.1421
ρ 0.333 9792(22)
V3 (cm-1) 1004.13(21)
F [MHz] -143.(9)
DJm [MHz] 2.55(9)
dJ [MHz] 6.18(27)
Iα (u Å2) 3.1549(12) a
µ0 [C · m]
     µ0 [D]
0.036 9255(17)x 10-30 
    0.010 8617(5)
0.035 59(33) x 10-30 
    0.010 67(10)
0.036 56(37) x 10-30 
    0.010 96(11)
77039
µ1 [C · m]
    µ1 [D]
0.036 93(37) x 10-30 
    0.01107(11) b
 
(α|| - α) (10-24 cm3) 0.672(27)
g|| (µN) +0.164 51(25)
g (µN) +0.003 25(16)
(χ|| - χ) (10-3 J/T2) -90.2(15)
 
a Calculated from ρ = Iα/(Iα + IF) using Ia = 9.4965(20) u Å2.  
b Reference [71047].

 

 

Molecular constants for CH3CHD2

Parameter Ground State Ref. Torsionally
Excited State a
Ref.
A [MHz] 60 809.592(5) 79037 60 847.(106) 81043
B [MHz] 17 770.87(16) 17 703.167(48)
C [MHz] 17 084.84(16) 17 030.976(54)
ΔJ [MHz] 0.023 33(45)    
ΔJK [MHz] 0.0602(20)
ΔK [MHz] 0.177(15)
δJ [MHz] 0.000 79(16)
δK [MHz] 0.050(81)
D [MHz] -566.319 ± 50 b
F [GHz] 257.70(35)
V3 (cm-1) 1007.4(9) 1003.0(6) 81043
 
a Centrifugal distortion, F and D values assumed to be the same as the ground state.  
b Assumed value.

 

 

Molecular constants for CH3CH2D, CD3CH2D, and gauche-CH2DCH2D

Parameter CH3CH2D CD3CH2D g-CH2DCH2D Ref.
A [MHz] 69 640.504(69) a 48 650.630(58) 61 360.344(23) 81043
B [MHz] 18 876.23(14) 15 656.793(64) 17 642.0291(75)
C [MHz] 18 209.90(13) 15 194.324(63) 17 036.3299(75)
ΔJ [MHz] 0.026 61(52) 0.017 52(14) 0.024 596(66)
ΔJK [MHz] 0.0673(13) 0.040 93(57) 0.049 76(10)
ΔK [MHz] 0.243(16) 0.100(15) 0.1963(35)
δJ [MHz] 0.001 03(17) 0.000 576(65) 0.001 072 76(91)
δK [MHz] -0.057(65) -0.050(30) 0.182 52(48)
D [MHz] (811.64) b (611.36) b  
F [GHz] 282.795(49) 203.49(65)
V3 (cm-1) 1010.90(12) 651.7(38)

a Values in parentheses denote 2.5 standard errors and apply to the last digits on constants.
b Fixed. These values were obtained in the same way as in the case of CH3CHD2 [see 79037].


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