cyc-C7H6

Formula: C₇H₆
Molecular weight: 90.1225
CAS Registry Number: 52783-93-4
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Vibrational and/or electronic energy levels

State: ?

Energy (cm^-1)		Med.	References


T_o = 25600	T	Ar	McMahon, Abelt, et al., 1987
			Matzinger and Bally, 2000

State: X

Vib. sym.	No.	cm^-1		Med.	Method	References


a	1	3048	w m	Ar	IR	Matzinger and Bally, 2000
	2	3041	m s	Ar	IR	Matzinger and Bally, 2000
	3	3021	w	Ar	IR	Matzinger and Bally, 2000
	4	1527	w	Ar	IR	Matzinger and Bally, 2000
	5	1422	w	Ar	IR	West, Chapman, et al., 1982 Matzinger and Bally, 2000
	6	1364	w m	Ar	IR	West, Chapman, et al., 1982 Matzinger and Bally, 2000
	7	1211	w	Ar	IR	Matzinger and Bally, 2000
	8	1104	w	Ar	IR	Matzinger and Bally, 2000
	9	1012	w	Ar	IR	Matzinger and Bally, 2000
	10	966	w m	Ar	IR	West, Chapman, et al., 1982 Matzinger and Bally, 2000
	11	913	w m	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Matzinger and Bally, 2000
	12	826	w	Ar	IR	Matzinger and Bally, 2000
	13	798	w	Ar	IR	Matzinger and Bally, 2000
	14	689	m	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Chapman and Abelt, 1987 Matzinger and Bally, 2000
	15	581	m	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Matzinger and Bally, 2000
	16	404	m	Ar	IR	West, Chapman, et al., 1982 Matzinger and Bally, 2000
	17	302	w m	Ar	IR	Matzinger and Bally, 2000
b	18	3038	vs	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Matzinger and Bally, 2000
	20	3013	w m	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Matzinger and Bally, 2000
	21	1823	w m	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Chapman and Abelt, 1987 Matzinger and Bally, 2000
	22	1579	w	Ar	IR	Matzinger and Bally, 2000
	23	1380	w m	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Chapman and Abelt, 1987 Matzinger and Bally, 2000
	24	1285	w	Ar	IR	Matzinger and Bally, 2000
	25	1189	w	Ar	IR	West, Chapman, et al., 1982 Matzinger and Bally, 2000
	26	1019	w	Ar	IR	Matzinger and Bally, 2000
	27	952	w	Ar	IR	Matzinger and Bally, 2000
	28	874	w m	Ar	IR	Matzinger and Bally, 2000
	29	772	s	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Chapman and Abelt, 1987 Matzinger and Bally, 2000
	30	679	vs	Ar	IR	West, Chapman, et al., 1982 McMahon, Abelt, et al., 1987 Matzinger and Bally, 2000
	31	482	w	Ar	IR	Matzinger and Bally, 2000
	32	362	w m	Ar	IR	Matzinger and Bally, 2000
	33	298	w	Ar	IR	Matzinger and Bally, 2000

Additional references: Jacox, 1994, page 391; Jacox, 2003, page 371

Notes

Weak

Medium

Strong

Very strong

Tentative assignment or approximate value

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

References

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

McMahon, Abelt, et al., 1987
McMahon, R.J.; Abelt, C.J.; Chapman, O.L.; Johnson, J.W.; Kreil, C.L.; LeRoux, J.-P.; Mooring, A.M.; West, P.R., 1,2,4,6-Cycloheptatetraene: the key intermediate in arylcarbene interconversions and related C7H6 rearrangements, J. Am. Chem. Soc., 1987, 109, 8, 2456, https://doi.org/10.1021/ja00242a034 . [all data]

Matzinger and Bally, 2000
Matzinger, S.; Bally, T., Spectroscopic Characterization of Matrix-Isolated Phenylcarbene and Cycloheptatetraene, J. Phys. Chem. A, 2000, 104, 16, 3544, https://doi.org/10.1021/jp993496j . [all data]

West, Chapman, et al., 1982
West, P.R.; Chapman, O.L.; LeRoux, J.-P., 1,2,4,6-Cycloheptatetraene, J. Am. Chem. Soc., 1982, 104, 6, 1779, https://doi.org/10.1021/ja00370a074 . [all data]

Chapman and Abelt, 1987
Chapman, O.L.; Abelt, C.J., Synthesis and photochemistry of 1-diazo-2-cyclopentene and 2-diazobicyclo[3.2.0]hepta-3,6-diene, J. Org. Chem., 1987, 52, 7, 1218, https://doi.org/10.1021/jo00383a008 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [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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