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	hartrees
Energy at 0K	-232.139364
Energy at 298.15K	-232.145741
HF Energy	-232.139364
Nuclear repulsion energy	213.799998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3139	8.07
2	A₁	3222	3107	12.63
3	A₁	3196	3081	0.72
4	A₁	1619	1561	9.10
5	A₁	1414	1363	0.08
6	A₁	1201	1158	3.67
7	A₁	1118	1078	3.30
8	A₁	990	955	0.39
9	A₁	904	872	0.32
10	A₁	768	740	4.25
11	A₁	696	671	5.72
12	A₂	1125	1085	0.00
13	A₂	921	888	0.00
14	A₂	899	867	0.00
15	A₂	770	742	0.00
16	A₂	543	523	0.00
17	B₁	3203	3088	17.48
18	B₁	1121	1081	29.09
19	B₁	1004	968	0.12
20	B₁	761	734	104.24
21	B₁	636	613	1.36
22	B₁	511	493	15.64
23	B₂	3231	3116	6.86
24	B₂	3198	3084	27.48
25	B₂	1344	1296	5.36
26	B₂	1277	1231	2.52
27	B₂	1212	1169	3.09
28	B₂	989	954	0.18
29	B₂	863	832	4.72
30	B₂	824	795	11.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.013
C2	-0.725	0.000	-1.013
C3	0.000	1.076	-0.202
C4	0.000	-1.076	-0.202
C5	0.000	0.671	1.253
C6	0.000	-0.671	1.253
H7	1.483	0.000	-1.786
H8	-1.483	0.000	-1.786
H9	0.000	2.109	-0.538
H10	0.000	-2.109	-0.538
H11	0.000	1.351	2.096
H12	0.000	-1.351	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4493	1.5298	1.5298	2.4719	2.4719	1.0835	2.3396	2.2798	2.2798	3.4660	3.4660
C2	1.4493		1.5298	1.5298	2.4719	2.4719	2.3396	1.0835	2.2798	2.2798	3.4660	3.4660
C3	1.5298	1.5298		2.1528	1.5110	2.2746	2.4222	2.4222	1.0856	3.2029	2.3144	3.3430
C4	1.5298	1.5298	2.1528		2.2746	1.5110	2.4222	2.4222	3.2029	1.0856	3.3430	2.3144
C5	2.4719	2.4719	1.5110	2.2746		1.3426	3.4480	3.4480	2.2968	3.3072	1.0826	2.1911
C6	2.4719	2.4719	2.2746	1.5110	1.3426		3.4480	3.4480	3.3072	2.2968	2.1911	1.0826
H7	1.0835	2.3396	2.4222	2.4222	3.4480	3.4480		2.9669	2.8645	2.8645	4.3697	4.3697
H8	2.3396	1.0835	2.4222	2.4222	3.4480	3.4480	2.9669		2.8645	2.8645	4.3697	4.3697
H9	2.2798	2.2798	1.0856	3.2029	2.2968	3.3072	2.8645	2.8645		4.2176	2.7404	4.3485
H10	2.2798	2.2798	3.2029	1.0856	3.3072	2.2968	2.8645	2.8645	4.2176		4.3485	2.7404
H11	3.4660	3.4660	2.3144	3.3430	1.0826	2.1911	4.3697	4.3697	2.7404	4.3485		2.7029
H12	3.4660	3.4660	3.3430	2.3144	2.1911	1.0826	4.3697	4.3697	4.3485	2.7404	2.7029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.726	C1	C2	C4	61.726
C1	C2	H8	134.457	C1	C3	C2	56.547
C1	C3	C5	108.760	C1	C3	H9	120.360
C1	C4	C2	56.547	C1	C4	C6	108.760
C1	C4	H10	120.360	C2	C1	C3	61.726
C2	C1	C4	61.726	C2	C1	H7	134.457
C2	C3	C5	108.760	C2	C3	H9	120.360
C2	C4	C6	108.760	C2	C4	H10	120.360
C3	C1	C4	89.439	C3	C1	H7	135.219
C3	C2	C4	89.439	C3	C2	H8	135.219
C3	C5	C6	105.551	C3	C5	H11	125.530
C4	C1	H7	135.219	C4	C2	H8	135.219
C4	C6	C5	105.551	C4	C6	H12	125.530
C5	C3	H9	123.559	C5	C6	H12	128.919
C6	C4	H10	123.559	C6	C5	H11	128.919

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/6-31+G**

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	-0.075
2	C	-0.075
3	C	-0.190
4	C	-0.190
5	C	-0.112
6	C	-0.112
7	H	0.127
8	H	0.127
9	H	0.124
10	H	0.124
11	H	0.125
12	H	0.125

<r²>	111.812
(<r²>)^1/2	10.574

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)