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	hartrees
Energy at 0K	-232.075551
Energy at 298.15K	-232.081994
HF Energy	-232.075551
Nuclear repulsion energy	214.759198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3123	8.94
2	A₁	3266	3097	11.90
3	A₁	3233	3066	0.90
4	A₁	1664	1578	3.41
5	A₁	1451	1376	0.04
6	A₁	1227	1163	1.82
7	A₁	1134	1076	2.01
8	A₁	1007	955	0.31
9	A₁	940	891	0.01
10	A₁	783	743	2.17
11	A₁	704	668	6.45
12	A₂	1139	1080	0.00
13	A₂	926	878	0.00
14	A₂	901	855	0.00
15	A₂	813	771	0.00
16	A₂	550	521	0.00
17	B₁	3247	3079	15.00
18	B₁	1149	1089	23.04
19	B₁	1015	963	0.22
20	B₁	786	745	88.49
21	B₁	651	618	0.73
22	B₁	521	494	11.62
23	B₂	3268	3099	7.12
24	B₂	3235	3068	25.92
25	B₂	1368	1297	4.85
26	B₂	1302	1234	3.53
27	B₂	1242	1178	1.59
28	B₂	1007	955	0.08
29	B₂	876	831	6.79
30	B₂	833	790	9.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.007
C2	-0.722	0.000	-1.007
C3	0.000	1.069	-0.203
C4	0.000	-1.069	-0.203
C5	0.000	0.668	1.249
C6	0.000	-0.668	1.249
H7	1.478	0.000	-1.781
H8	-1.478	0.000	-1.781
H9	0.000	2.100	-0.540
H10	0.000	-2.100	-0.540
H11	0.000	1.349	2.089
H12	0.000	-1.349	2.089

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4437	1.5202	1.5202	2.4610	2.4610	1.0825	2.3326	2.2689	2.2689	3.4539	3.4539
C2	1.4437		1.5202	1.5202	2.4610	2.4610	2.3326	1.0825	2.2689	2.2689	3.4539	3.4539
C3	1.5202	1.5202		2.1375	1.5055	2.2632	2.4127	2.4127	1.0849	3.1864	2.3090	3.3312
C4	1.5202	1.5202	2.1375		2.2632	1.5055	2.4127	2.4127	3.1864	1.0849	3.3312	2.3090
C5	2.4610	2.4610	1.5055	2.2632		1.3360	3.4371	3.4371	2.2914	3.2956	1.0818	2.1849
C6	2.4610	2.4610	2.2632	1.5055	1.3360		3.4371	3.4371	3.2956	2.2914	2.1849	1.0818
H7	1.0825	2.3326	2.4127	2.4127	3.4371	3.4371		2.9570	2.8521	2.8521	4.3575	4.3575
H8	2.3326	1.0825	2.4127	2.4127	3.4371	3.4371	2.9570		2.8521	2.8521	4.3575	4.3575
H9	2.2689	2.2689	1.0849	3.1864	2.2914	3.2956	2.8521	2.8521		4.1994	2.7350	4.3367
H10	2.2689	2.2689	3.1864	1.0849	3.2956	2.2914	2.8521	2.8521	4.1994		4.3367	2.7350
H11	3.4539	3.4539	2.3090	3.3312	1.0818	2.1849	4.3575	4.3575	2.7350	4.3367		2.6974
H12	3.4539	3.4539	3.3312	2.3090	2.1849	1.0818	4.3575	4.3575	4.3367	2.7350	2.6974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.651	C1	C2	C4	61.651
C1	C2	H8	134.346	C1	C3	C2	56.698
C1	C3	C5	108.852	C1	C3	H9	120.211
C1	C4	C2	56.698	C1	C4	C6	108.852
C1	C4	H10	120.211	C2	C1	C3	61.651
C2	C1	C4	61.651	C2	C1	H7	134.346
C2	C3	C5	108.852	C2	C3	H9	120.211
C2	C4	C6	108.852	C2	C4	H10	120.211
C3	C1	C4	89.344	C3	C1	H7	135.275
C3	C2	C4	89.344	C3	C2	H8	135.275
C3	C5	C6	105.439	C3	C5	H11	125.566
C4	C1	H7	135.275	C4	C2	H8	135.275
C4	C6	C5	105.439	C4	C6	H12	125.566
C5	C3	H9	123.587	C5	C6	H12	128.995
C6	C4	H10	123.587	C6	C5	H11	128.995

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: mPW1PW91/6-31G*

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	-0.122
2	C	-0.122
3	C	-0.268
4	C	-0.268
5	C	-0.120
6	C	-0.120
7	H	0.173
8	H	0.173
9	H	0.172
10	H	0.172
11	H	0.165
12	H	0.165

<r²>	110.152
(<r²>)^1/2	10.495

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)