C6H10   -   Tertiary-Butyl Acetylene

Molecular constants for tertiary-butyl acetylene
Species B0 C0 Ref.
Ground State
(CH3)3CC≡CH 2683.18(1)   62022
(CH3)3CC≡13CH 2609.35(2)  
(CH3)3C13C≡CH 2665.90(2)  
(CH3)3CC≡CD 2531.09(2)  
(CH3)3CC≡13CD 2467.53(2)  
(CH3)3C13C≡CD 2516.83(2)  
13CH3(CH3)2CC≡CH 2672.45(3) 2643.36(3)
13CH3(CH3)2CC≡CD 2520.65(3) 2494.72(3)
Excited States of (CH3)3CC≡CH
υ State Bυ [MHz] qℓ [MHz]  
Te a 2681.67 1.90 62022
Ta 2682.05  
Beb 2685.77 3.37

a Torsional state.

b Skeletal bending mode.

 

C6H10   -   Cyclohexene

Molecular constants for cyclohexene

Parameter		 Normal
Ground State		 Ref.  
Parameter		 Normal
ν42 = 1
3,3,6,6,-d4
C6D10 		Ref.
A″ [MHz] 4739.1678(115) a A [MHz] 4733.11 2601.95 3723.97 68046
B″ [MHz] 4544.426(12) B [MHz] 4544.88 3806.39 3523.13
C″ [MHz] 2562.415(6) C [MHz] 2562.39 2342.66 2071.02
τ1 [kHz] -10.5(34)  
τ2 [kHz] -3.23(1.12)
τ3 b [kHz] 312(64)
τaaaa [kHz] -7.0(18)
τbbbb [kHz] -3.9(16)
τcccc [kHz] -1.7(8)
µb [C · m]
    µb [D]		 1.104(7) x 10-30
    0.331(2)		 68046
a Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).

b Value fixed by setting R6.

 

 

C6H10   -   Methylbicyclo[2.1.0]pentane

Molecular constants for endo- and exo-2-methylbicyclo[2.1.0]pentane
Parameter endo-C6H10 exo-C6H10 Ref.
A [MHz] 6257.3245(58) 7418.7630(64) a
B [MHz] 3412.223(6) 3101.651(3)
C [MHz] 2843.403(13) 2652.5494(25)
µa [C · m]
    µa [D]		 0.167(37) x 10-30
    0.050(11)		 0.213(3) x 10-30
    0.064(1)		 75053
µb [C · m]
    µb [D]		 0404(80) x 10-30
    0.121(24)		 0.127(19) x 10-30
    0.038(3)
µc [C · m]
    µc [D]		 0.881(3) x 10-30
    0.264(1)		 0.534(3) x 10-30
    0.160(1)

  a Rotational constants from Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).

 

C6H10   -   Methylenecyclopentane

Molecular constants for methylenecyclopentane
State a A [MHz] B [MHz] C [MHz] Ref.
(0,0) 6493.987(10) 3255.3888(22) 2350.2212(20) b
(0,1) 6466.75(10) 3261.01(1) 2356.10(1) 72068
(0,2) 6439.37(8) 3266.62(1) 2362.16(1)
(0,3) 6412.05(6) 3272.18(1) 2368.31(1)
(0,4) 6385.25(7) 3277.54(1) 2374.41(1)
(0,5) 6359.22(6) 3282.61(1) 2380.30(1)
(1,0) 6482.43(11) 3253.09(1) 2346.37(1)
Electric Dipole Moment
µa [C · m]
    µa [D]		 2.00(3) x 10-30
    0.60(1)		    

72068
µc [C · m]
    µc [D]		 0.0(2) x 10-30
    0.00(6)		    

 
a The lowest energy vibrational mode is a ring bending mode and is designated ν42. The next lowest energy mode is a ring twist and is designated ν41. The state designation is (ν41, ν42), where the number designates the number of vibrational quanta present in each mode.

  b J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).

 

C6H10   -   Bicyclo[3.1.0]hexane

Molecular constants of bicyclo[3.1.0]hexane
Parameter Value Ref.
Rotational Constants
A [MHz] 5542.955(7) a
B [MHz] 4236.8179(35)
C [MHz] 3127.0400(33)
Electric Dipole Moment
µa [C · m]
    µa [D]		 0.310(3) x 10-30
    0.093(1)		 74065
µc [C · m]
    µc [D]		 0.560(7) x 10-30
    0.168(2)

a J. Phys. Chem. Ref. Data 18(3), 1245-1524. (1989).

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