C6H6   -   3,4-Dimethylenecyclobutene

Molecular constants for 3,4-dimethylenecyclobutene, _CHCHC(CH2)_C(CH2)

Parameter Value Ref. Parameter a Value a Ref.
A″ [MHz] 5569.8998(17) a A [MHz] 5569.896(1) 83033
B″ [MHz] 4161.7995(14) B [MHz] 4161.804(1)
C″ [MHz] 2413.5376(9) C [MHz] 2413.545(1)
τ1 [kHz] 4.28(43) DJ [kHz] 1.49(1)
τ2 [kHz] 0.485(129) DJK [kHz] -5.51(5)
τ3 [kHz] 39.8(32) b DK [kHz] 7.52(8)
τaaaa [kHz] -14.1(4) d1 [kHz] -0.672(4)
τbbbb [kHz] -11.20(14)  
τcccc [kHz] 0 c
Electric Dipole Moment
µb [C · m]
    µb [D]
2.054(7) x 10-30 
     0.6157(20)
83033  
 
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).   
b Value fixed by setting R6 = 0.  
c Fixed at zero.

 

 

Molecular constants for the 13C substituted species of 3,4-dimethylenecyclobutene.

Parameter 1 - 13C 3 - 13C 5 - 13C Ref.
A [MHz] 5467.639(17) 5568.505(8) 5505.316(15) 83033
B [MHz] 4244.140(11) 4241.941(9) 4156.629(17)
C [MHz] 2388.553(3) 2406.898(2) 2367.548(5)
DJ [kHz] 1.35(19) 1.43(9) 1.02(24)
DJK [kHz] -4.53(77) -5.49(45) -3.89(77)
DK [kHz] 6.20(164) 7.97(73) 7.92(12)
d1 [kHz] -0.619(108) -0.708(55) -0.445(132)

 

 

Molecular constants for the deuterated isotopes of 3,4-dimethylenecyclobutene.

Parameter 1,2 - d2 E - 5 - d1 Z - 5 - d1 Ref.
A [MHz] 5084.403(3) 5538.362(2) 5323.761(2) 83033
B [MHz] 4118.900(4) 4002.134(2) 4175.687(5)
C [MHz] 2274.799(2) 2322.471(1) 2339.355(1)
DJ [kHz] 1.38(12) 1.26(3) 1.55(5)
DJK [kHz] -4.87(12) -4.26(13) -5.42(26)
DK [kHz] 6.36(16) 6.57(22) 6.95(39)
d1 [kHz] -0.600(66) -0.579(11) -0.691(28)

 


 

C6H6   -   Tricyclo[3.1.0.0](2,6)hex-3-ene

Molecular constants for tricyclo[3.1.0.0](2,6)hex-3-ene (benzvalene)

Species A [MHz] B [MHz] C [MHz] Ref.
Normal 7389.2330(73) 5275.9189(41) 3889.7787(32) a
1 - 13C 7334.510(47) 5192.586(4) 3859.480(3) 73076
2 - 13C 7267.656(92) 5273.698(7) 3854.647(6)
3 - 13C 7344.398(162) 5191.750(11) 3831.499(10)
1 - d1 7175.631(4) 4997.498(3) 3793.592(3)
2 - d1 6948.922(7) 5256.549(3) 3754.365(2)
3 - d1 7226.229(7) 5035.768(3) 3714.995(3)
Electric Dipole Moment
µa [C · m]
    µa [D]
2.995(33) x 10-30 
    0.883(10)
  72065
 
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).

 


 

C6H6   -   1-Methylene-2,4-cyclopentadiene

Molecular constants for 1-Methylene-2,4-cyclopentadiene (fulvene)

Species A [MHz] B [MHz] C [MHz] Ref.
Normal 8186.1340(89) 3802.7320(24) 2596.4362(18) a
1 - 13C 8186.134 b 3786.028(15) 2588.678(15) 72066
2 - 13C 8007.593(135) 3802.505(20) 2578.126(12)
3 - 13C 8117.033(178) 3748.340(23) 2664.138(14)
6 - 13C 8186.134 b 3679.712(18) 2538.471(15)
2 - d1 7595.060(11) 3801.038(7) 2533.132(5)
3 - d1 7968.038(13) 3657.337(10) 2506.679(5)
2,3 - d2 7410.340(10) 3656.517(5) 2448.327(4)
6 - d1 8084.044(33) 3607.605(10) 2494.354(10) 73077
Electric Dipole Moment
µa [C · m]
    µa [D]
1.413(4)  x 10-30 
    0.4236(13)
  72066
 
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).   
b Set equal to A for the normal species.

 


 

C6H6   -   Bicyclo[2.2.0]hexa-2,5-diene

Molecular constants for bicyclo[2.2.0]hexa-2,5-diene(dewar benzene)

  Parameter   Value Ref.
A [MHz] 7770.368(12) a
B [MHz] 4479.287(9)
C [MHz] 3488.962(9)
Electric Dipole Moment
µc [C · m]
    µc [D]
0.146 x 10-30 
    0.0437
74064
 
a J. Phys. Chem. Ref. Data 18(3), 1245-1524 (1989).

 


 

C6H6   -   Benzene-d

Molecular constants for benzene-d1

  Parameter   Value Ref.
A [MHz] 5689.144(6) 84031
B [MHz] 5323.934(6)
C [MHz] 2749.674(6)
ΔJK [MHz] -0.0012(1)
(7)ΔK [MHz] -0.0036
δJ [MHz] 0.000 019
Electric Dipole Moment
µa [C · m]
    µa [D]
0.0270(9) x 10-30 
    0.008 10(28)
87002


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