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	hartrees
Energy at 0K	-232.060050
Energy at 298.15K	-232.066477
HF Energy	-232.060050
Nuclear repulsion energy	214.614922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3138	7.39
2	A₁	3235	3110	9.50
3	A₁	3201	3078	0.89
4	A₁	1636	1573	3.69
5	A₁	1424	1369	0.18
6	A₁	1206	1160	1.91
7	A₁	1121	1078	1.79
8	A₁	994	956	0.31
9	A₁	927	891	0.00
10	A₁	775	745	2.14
11	A₁	705	677	5.89
12	A₂	1119	1076	0.00
13	A₂	915	880	0.00
14	A₂	897	862	0.00
15	A₂	797	767	0.00
16	A₂	546	525	0.00
17	B₁	3215	3090	13.25
18	B₁	1130	1087	21.73
19	B₁	1003	964	0.11
20	B₁	777	747	77.88
21	B₁	651	626	0.16
22	B₁	515	495	8.56
23	B₂	3238	3113	5.43
24	B₂	3203	3079	25.53
25	B₂	1340	1288	5.42
26	B₂	1271	1222	3.44
27	B₂	1217	1170	1.79
28	B₂	994	956	0.20
29	B₂	866	832	5.76
30	B₂	824	792	9.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.010
C2	-0.722	0.000	-1.010
C3	0.000	1.070	-0.201
C4	0.000	-1.070	-0.201
C5	0.000	0.667	1.249
C6	0.000	-0.667	1.249
H7	1.483	0.000	-1.778
H8	-1.483	0.000	-1.778
H9	0.000	2.101	-0.540
H10	0.000	-2.101	-0.540
H11	0.000	1.350	2.088
H12	0.000	-1.350	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4433	1.5232	1.5232	2.4640	2.4640	1.0813	2.3346	2.2705	2.2705	3.4556	3.4556
C2	1.4433		1.5232	1.5232	2.4640	2.4640	2.3346	1.0813	2.2705	2.2705	3.4556	3.4556
C3	1.5232	1.5232		2.1406	1.5056	2.2638	2.4146	2.4146	1.0846	3.1891	2.3065	3.3315
C4	1.5232	1.5232	2.1406		2.2638	1.5056	2.4146	2.4146	3.1891	1.0846	3.3315	2.3065
C5	2.4640	2.4640	1.5056	2.2638		1.3350	3.4364	3.4364	2.2924	3.2961	1.0812	2.1848
C6	2.4640	2.4640	2.2638	1.5056	1.3350		3.4364	3.4364	3.2961	2.2924	2.1848	1.0812
H7	1.0813	2.3346	2.4146	2.4146	3.4364	3.4364		2.9661	2.8540	2.8540	4.3551	4.3551
H8	2.3346	1.0813	2.4146	2.4146	3.4364	3.4364	2.9661		2.8540	2.8540	4.3551	4.3551
H9	2.2705	2.2705	1.0846	3.1891	2.2924	3.2961	2.8540	2.8540		4.2015	2.7330	4.3373
H10	2.2705	2.2705	3.1891	1.0846	3.2961	2.2924	2.8540	2.8540	4.2015		4.3373	2.7330
H11	3.4556	3.4556	2.3065	3.3315	1.0812	2.1848	4.3551	4.3551	2.7330	4.3373		2.6997
H12	3.4556	3.4556	3.3315	2.3065	2.1848	1.0812	4.3551	4.3551	4.3373	2.7330	2.6997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.721	C1	C2	C4	61.721
C1	C2	H8	134.762	C1	C3	C2	56.558
C1	C3	C5	108.876	C1	C3	H9	120.132
C1	C4	C2	56.558	C1	C4	C6	108.876
C1	C4	H10	120.132	C2	C1	C3	61.721
C2	C1	C4	61.721	C2	C1	H7	134.762
C2	C3	C5	108.876	C2	C3	H9	120.132
C2	C4	C6	108.876	C2	C4	H10	120.132
C3	C1	C4	89.281	C3	C1	H7	135.279
C3	C2	C4	89.281	C3	C2	H8	135.279
C3	C5	C6	105.518	C3	C5	H11	125.351
C4	C1	H7	135.279	C4	C2	H8	135.279
C4	C6	C5	105.518	C4	C6	H12	125.351
C5	C3	H9	123.695	C5	C6	H12	129.131
C6	C4	H10	123.695	C6	C5	H11	129.131

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.113
2	C	-0.113
3	C	-0.145
4	C	-0.145
5	C	-0.115
6	C	-0.115
7	H	0.134
8	H	0.134
9	H	0.113
10	H	0.113
11	H	0.126
12	H	0.126

<r²>	110.299
(<r²>)^1/2	10.502

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)