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	hartrees
Energy at 0K	-232.197386
Energy at 298.15K	-232.203788
HF Energy	-232.197386
Nuclear repulsion energy	214.597102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3131	6.02
2	A₁	3207	3101	10.71
3	A₁	3181	3076	0.56
4	A₁	1613	1560	9.02
5	A₁	1406	1359	0.12
6	A₁	1198	1158	4.12
7	A₁	1119	1082	2.51
8	A₁	990	957	0.17
9	A₁	899	869	0.40
10	A₁	769	743	3.65
11	A₁	700	677	4.95
12	A₂	1125	1088	0.00
13	A₂	929	898	0.00
14	A₂	905	875	0.00
15	A₂	764	738	0.00
16	A₂	545	527	0.00
17	B₁	3189	3083	13.86
18	B₁	1118	1081	29.33
19	B₁	1008	975	0.02
20	B₁	758	733	94.20
21	B₁	637	616	0.64
22	B₁	511	494	12.88
23	B₂	3214	3108	5.87
24	B₂	3183	3078	23.35
25	B₂	1341	1297	6.27
26	B₂	1272	1230	1.54
27	B₂	1205	1166	3.48
28	B₂	985	952	0.36
29	B₂	863	835	2.96
30	B₂	825	798	12.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.010
C2	-0.721	0.000	-1.010
C3	0.000	1.074	-0.201
C4	0.000	-1.074	-0.201
C5	0.000	0.667	1.249
C6	0.000	-0.667	1.249
H7	1.478	0.000	-1.779
H8	-1.478	0.000	-1.779
H9	0.000	2.102	-0.536
H10	0.000	-2.102	-0.536
H11	0.000	1.344	2.088
H12	0.000	-1.344	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4411	1.5255	1.5255	2.4635	2.4635	1.0789	2.3288	2.2719	2.2719	3.4534	3.4534
C2	1.4411		1.5255	1.5255	2.4635	2.4635	2.3288	1.0789	2.2719	2.2719	3.4534	3.4534
C3	1.5255	1.5255		2.1479	1.5063	2.2658	2.4138	2.4138	1.0808	3.1932	2.3053	3.3297
C4	1.5255	1.5255	2.1479		2.2658	1.5063	2.4138	2.4138	3.1932	1.0808	3.3297	2.3053
C5	2.4635	2.4635	1.5063	2.2658		1.3337	3.4347	3.4347	2.2899	3.2939	1.0782	2.1788
C6	2.4635	2.4635	2.2658	1.5063	1.3337		3.4347	3.4347	3.2939	2.2899	2.1788	1.0782
H7	1.0789	2.3288	2.4138	2.4138	3.4347	3.4347		2.9555	2.8543	2.8543	4.3525	4.3525
H8	2.3288	1.0789	2.4138	2.4138	3.4347	3.4347	2.9555		2.8543	2.8543	4.3525	4.3525
H9	2.2719	2.2719	1.0808	3.1932	2.2899	3.2939	2.8543	2.8543		4.2034	2.7310	4.3308
H10	2.2719	2.2719	3.1932	1.0808	3.2939	2.2899	2.8543	2.8543	4.2034		4.3308	2.7310
H11	3.4534	3.4534	2.3053	3.3297	1.0782	2.1788	4.3525	4.3525	2.7310	4.3308		2.6877
H12	3.4534	3.4534	3.3297	2.3053	2.1788	1.0782	4.3525	4.3525	4.3308	2.7310	2.6877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.815	C1	C2	C4	61.815
C1	C2	H8	134.573	C1	C3	C2	56.369
C1	C3	C5	108.688	C1	C3	H9	120.355
C1	C4	C2	56.369	C1	C4	C6	108.688
C1	C4	H10	120.355	C2	C1	C3	61.815
C2	C1	C4	61.815	C2	C1	H7	134.573
C2	C3	C5	108.688	C2	C3	H9	120.355
C2	C4	C6	108.688	C2	C4	H10	120.355
C3	C1	C4	89.495	C3	C1	H7	135.179
C3	C2	C4	89.495	C3	C2	H8	135.179
C3	C5	C6	105.679	C3	C5	H11	125.425
C4	C1	H7	135.179	C4	C2	H8	135.179
C4	C6	C5	105.679	C4	C6	H12	125.425
C5	C3	H9	123.701	C5	C6	H12	128.896
C6	C4	H10	123.701	C6	C5	H11	128.896

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.105
2	C	-0.105
3	C	-0.134
4	C	-0.134
5	C	-0.200
6	C	-0.200
7	H	0.157
8	H	0.157
9	H	0.124
10	H	0.124
11	H	0.159
12	H	0.159

<r²>	111.132
(<r²>)^1/2	10.542

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)