C8H6   -   Phenylacetylene

Molecular constants for phenylacetylene
Parameter C6H5CCH Ref.
A″ [MHz] 5680.692(132) a
B″ [MHz] 1529.7460(80)
C″ [MHz] 1204.9589(92)
τ1 [kHz] 4.370(64)
τ2 [kHz] 0.8822(35)
τ3 [kHz] 6.8(26) b
τaaaa [kHz] 0 c
τbbbb [kHz] -0.125(98)
τcccc [kHz] -0.180(122)
Electric Dipole Moment
µa [C · m]
    µa [D]		 2.188(17)  x 10-30
    0.656(5)		 75054

 
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 some isotopically substituted species of phenylacetylene
Species A
[MHz]		 B
[MHz]		 C
[MHz]		 Ref.
C6H5CCD a 5680.8(6) 1450.244(4) 1155.061(4) 75054
2 - 13C (5589.4) b B+C = 2730.442(5)
3 - 13C 5589.3(20) 1518.985(15) 1194.185(15)
4 - 13C (5680.3) b 1507.181(10) 1190.910(10)
7 - 13C (5680.3) b 1511.566(10) 1193.646(10)
8 - 13C (5680.3) b 1483.818(10) 1176.276(10)

 
a For this species DJ = 0.023(3) [kHz] and DJ = 1.07(1) [kHz] were determined.
 
b Assumed values.

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