CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H	CTLSARLLLBZBRV-UHFFFAOYSA-N	[C@@H]12[C@H](C=C2)C=C1	Bicyclo[2.2.0]hexa-2,5-diene
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H/t5-,6+		[C@@H]1(C=C2)[C@H]2C=C1	Bicyclo[2.2.0]hexa-2,5-diene

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3051		1997Zho/Liu:259-269
2	A₁	2984
3	A₁	1541
4	A₁	1148
5	A₁	1013
6	A₁	929
7	A₁	842
8	A₁	792
9	A₁	382
10	A₂	3039						tentative
11	A₂	1258						tentative
12	A₂	1178
13	A₂	923
14	A₂	906
15	A₂	723
16	A₂	347
17	B₁	3112
18	B₁	1536
19	B₁	1183
20	B₁	1077
21	B₁	984
22	B₁	699
23	B₂	3061
24	B₂	2990						tentative
25	B₂	1274
26	B₂	1137
27	B₂	937
28	B₂	863
29	B₂	822
30	B₂	481

Bond Type	Count
C-C	5
C=C	2
H-C	6

Atom 1	Atom 2
C1	C2
C1	C3
C1	C5
C1	C6
C2	C4
C2	H7
C2	H8
C5	H8
C5	H9
C6	H7
C6	H10
H7	H11
H8	H12

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True							C_2v	1	2

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1974Gri/Ken:290	DWT Griffith, JE Kent "Microwave Spectrum and Dipole Moment of Dewar Benzene" Chem. Phys. Lett. 25, 290-2, 1974	10.1016/0009-2614(74)89140-2
1997Zho/Liu:259-269	X Zhou, RLiu "Density functional theory study of vibrational spectra, 6: assignment of fundamental vibrational frequencies of benzene isomers: Dewar benzene, benzvalene, trimethylenecyclopropane, prismane, and 3,4-dimethylenecyclobutene" Spectrochimica Acta Part A 53 (1997) 259-269	10.1016/S1386-1425(96)01724-6
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C6H6 (Dewar Benzene)

Experimental data for C₆H₆ (Dewar Benzene)