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	hartrees
Energy at 0K	-232.041925
Energy at 298.15K	-232.048364
HF Energy	-232.041925
Nuclear repulsion energy	214.859329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3156	6.67
2	A₁	3250	3124	7.62
3	A₁	3219	3094	0.81
4	A₁	1665	1601	4.31
5	A₁	1444	1388	0.14
6	A₁	1206	1159	2.28
7	A₁	1114	1070	2.18
8	A₁	992	954	0.40
9	A₁	943	907	0.00
10	A₁	768	738	1.70
11	A₁	685	659	7.10
12	A₂	1114	1071	0.00
13	A₂	923	887	0.00
14	A₂	895	860	0.00
15	A₂	818	786	0.00
16	A₂	545	524	0.00
17	B₁	3230	3104	9.31
18	B₁	1134	1090	19.12
19	B₁	993	954	0.35
20	B₁	782	751	86.30
21	B₁	653	627	1.08
22	B₁	512	492	9.26
23	B₂	3256	3130	4.68
24	B₂	3221	3096	23.30
25	B₂	1348	1296	3.86
26	B₂	1287	1237	5.79
27	B₂	1217	1170	0.80
28	B₂	991	953	0.30
29	B₂	869	835	8.70
30	B₂	820	788	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.004
C2	-0.724	0.000	-1.004
C3	0.000	1.067	-0.202
C4	0.000	-1.067	-0.202
C5	0.000	0.668	1.245
C6	0.000	-0.668	1.245
H7	1.483	0.000	-1.783
H8	-1.483	0.000	-1.783
H9	0.000	2.101	-0.543
H10	0.000	-2.101	-0.543
H11	0.000	1.350	2.091
H12	0.000	-1.350	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4480	1.5184	1.5184	2.4559	2.4559	1.0870	2.3400	2.2698	2.2698	3.4536	3.4536
C2	1.4480		1.5184	1.5184	2.4559	2.4559	2.3400	1.0870	2.2698	2.2698	3.4536	3.4536
C3	1.5184	1.5184		2.1334	1.5014	2.2594	2.4155	2.4155	1.0891	3.1862	2.3105	3.3314
C4	1.5184	1.5184	2.1334		2.2594	1.5014	2.4155	2.4155	3.1862	1.0891	3.3314	2.3105
C5	2.4559	2.4559	1.5014	2.2594		1.3361	3.4371	3.4371	2.2916	3.2964	1.0863	2.1880
C6	2.4559	2.4559	2.2594	1.5014	1.3361		3.4371	3.4371	3.2964	2.2916	2.1880	1.0863
H7	1.0870	2.3400	2.4155	2.4155	3.4371	3.4371		2.9656	2.8550	2.8550	4.3618	4.3618
H8	2.3400	1.0870	2.4155	2.4155	3.4371	3.4371	2.9656		2.8550	2.8550	4.3618	4.3618
H9	2.2698	2.2698	1.0891	3.1862	2.2916	3.2964	2.8550	2.8550		4.2024	2.7388	4.3413
H10	2.2698	2.2698	3.1862	1.0891	3.2964	2.2916	2.8550	2.8550	4.2024		4.3413	2.7388
H11	3.4536	3.4536	2.3105	3.3314	1.0863	2.1880	4.3618	4.3618	2.7388	4.3413		2.6998
H12	3.4536	3.4536	3.3314	2.3105	2.1880	1.0863	4.3618	4.3618	4.3413	2.7388	2.6998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.524	C1	C2	C4	61.524
C1	C2	H8	134.277	C1	C3	C2	56.953
C1	C3	C5	108.833	C1	C3	H9	120.133
C1	C4	C2	56.953	C1	C4	C6	108.833
C1	C4	H10	120.133	C2	C1	C3	61.524
C2	C1	C4	61.524	C2	C1	H7	134.277
C2	C3	C5	108.833	C2	C3	H9	120.133
C2	C4	C6	108.833	C2	C4	H10	120.133
C3	C1	C4	89.259	C3	C1	H7	135.327
C3	C2	C4	89.259	C3	C2	H8	135.327
C3	C5	C6	105.399	C3	C5	H11	125.719
C4	C1	H7	135.327	C4	C2	H8	135.327
C4	C6	C5	105.399	C4	C6	H12	125.719
C5	C3	H9	123.626	C5	C6	H12	128.882
C6	C4	H10	123.626	C6	C5	H11	128.882

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.023
2	C	0.023
3	C	-0.038
4	C	-0.038
5	C	0.046
6	C	0.046
7	H	-0.006
8	H	-0.006
9	H	-0.011
10	H	-0.011
11	H	-0.013
12	H	-0.013

<r²>	110.383
(<r²>)^1/2	10.506

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)