o-C6D4

Formula: C₆D₄
Molecular weight: 80.1206
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Vibrational and/or electronic energy levels

State: a

Energy (cm^-1)	Med.	References


T_o = 13180 ± 100	gas	Leopold, Stevens-Miller, et al., 1986
		Wenthold, Squires, et al., 1998

Vib. sym.	cm^-1	Med.	Method	References


a₁	1515 ± 30	gas	PE	Wenthold, Squires, et al., 1998
	1265 ± 30	gas	PE	Leopold, Stevens-Miller, et al., 1986 Wenthold, Squires, et al., 1998
	550 ± 30	gas	PE	Leopold, Stevens-Miller, et al., 1986

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a₁	1	CD stretch	2311	w m	Ne	IR	Radziszewski, Hess, et al., 1992
	1	CD stretch	2293		N₂	IR	Dunkin and MacDonald, 1979
	2	CD stretch	2295	w	Ne	IR	Radziszewski, Hess, et al., 1992
	3	CC stretch	1860 ± 15		gas	PE	Leopold, Stevens-Miller, et al., 1986 Wenthold, Squires, et al., 1998
	3	CC stretch	1844	w	Ne	IR	Radziszewski, Hess, et al., 1992
	4	Mixed	1364	w	Ne	IR	Radziszewski, Hess, et al., 1992
	5	Mixed	1198	w	Ne	IR	Radziszewski, Hess, et al., 1992
	6	Ring stretch	980 ± 20		gas	PE	Leopold, Stevens-Miller, et al., 1986
	6	Ring stretch	995	w m	Ne	IR	Radziszewski, Hess, et al., 1992
	7	CD deform.	853	w	Ne	IR	Radziszewski, Hess, et al., 1992
	8	Ring stretch	792	w m	Ne	IR	Radziszewski, Hess, et al., 1992
	9	Ring deform.	580 ± 20		gas	PE	Leopold, Stevens-Miller, et al., 1986 Wenthold, Squires, et al., 1998
	9	Ring deform.	579	w	Ne	IR	Radziszewski, Hess, et al., 1992
b₁	14	CD wag	679	w	Ne	IR	Radziszewski, Hess, et al., 1992
	15	CD wag	571	m	Ne	IR	Radziszewski, Hess, et al., 1992
	16	Ring torsion	336	w	Ne	IR	Radziszewski, Hess, et al., 1992
b₂	17	CD stretch	2314	w m	Ne	IR	Radziszewski, Hess, et al., 1992
	18	CD stretch	2285	w	Ne	IR	Radziszewski, Hess, et al., 1992
	19	Ring stretch	1411	w	Ne	IR	Radziszewski, Hess, et al., 1992
	20	Mixed	1293	w	Ne	IR	Radziszewski, Hess, et al., 1992
	20	Mixed	1293		N₂	IR	Dunkin and MacDonald, 1979
	21	Mixed	1112	w	Ne	IR	Radziszewski, Hess, et al., 1992
	21	Mixed	1108		N₂	IR	Dunkin and MacDonald, 1979
	22	Mixed	875	w	Ne	IR	Radziszewski, Hess, et al., 1992
	23	Ring deform.	790	m	Ne	IR	Radziszewski, Hess, et al., 1992
	23	Ring deform.	792		N₂	IR	Dunkin and MacDonald, 1979
	24	Ring deform.	469	vs	Ne	IR	Radziszewski, Hess, et al., 1992
	24	Ring deform.	471		N₂	IR	Dunkin and MacDonald, 1979

Notes

Weak

Medium

Very strong

Energy separation between the v = 0 levels of the excited and electronic ground states.

References

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Leopold, Stevens-Miller, et al., 1986
Leopold, D.G.; Stevens-Miller, A.E.; Linebergr, W.C., Determination of the singlet-triplet splitting and electron affinity of o-benzyne by negative ion photoelectron spectroscopy, J. Am. Chem. Soc., 1986, 108, 7, 1379, https://doi.org/10.1021/ja00267a003 . [all data]

Wenthold, Squires, et al., 1998
Wenthold, P.G.; Squires, R.R.; Lineberger, W.C., Ultraviolet Photoelectron Spectroscopy of the, J. Am. Chem. Soc., 1998, 120, 21, 5279, https://doi.org/10.1021/ja9803355 . [all data]

Radziszewski, Hess, et al., 1992
Radziszewski, J.G.; Hess, B.A., Jr.; Zahradnik, R., Infrared spectrum of o-benzyne: experiment and theory, J. Am. Chem. Soc., 1992, 114, 1, 52, https://doi.org/10.1021/ja00027a007 . [all data]

Dunkin and MacDonald, 1979
Dunkin, I.R.; MacDonald, J.G., J. Chem. Soc., 1979, Chem. Commun. 772. [all data]

Notes

Go To: Top, Vibrational and/or electronic energy levels, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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