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	hartrees
Energy at 0K	-231.921792
Energy at 298.15K	-231.928248
HF Energy	-231.921792
Nuclear repulsion energy	214.940016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3135	6.97
2	A₁	3237	3109	10.20
3	A₁	3204	3077	1.04
4	A₁	1642	1577	3.98
5	A₁	1435	1378	0.02
6	A₁	1210	1162	2.96
7	A₁	1120	1076	2.90
8	A₁	998	958	0.31
9	A₁	932	895	0.02
10	A₁	774	743	2.45
11	A₁	698	671	7.83
12	A₂	1123	1078	0.00
13	A₂	922	886	0.00
14	A₂	903	867	0.00
15	A₂	807	776	0.00
16	A₂	549	527	0.00
17	B₁	3217	3089	12.96
18	B₁	1130	1085	26.30
19	B₁	1001	961	0.16
20	B₁	780	749	99.75
21	B₁	648	622	1.67
22	B₁	515	495	13.62
23	B₂	3238	3110	5.62
24	B₂	3206	3079	24.13
25	B₂	1345	1292	5.89
26	B₂	1281	1231	4.26
27	B₂	1222	1174	1.81
28	B₂	997	957	0.16
29	B₂	871	836	6.81
30	B₂	831	798	11.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.006
C2	-0.722	0.000	-1.006
C3	0.000	1.069	-0.202
C4	0.000	-1.069	-0.202
C5	0.000	0.667	1.247
C6	0.000	-0.667	1.247
H7	1.481	0.000	-1.776
H8	-1.481	0.000	-1.776
H9	0.000	2.099	-0.541
H10	0.000	-2.099	-0.541
H11	0.000	1.346	2.088
H12	0.000	-1.346	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4435	1.5197	1.5197	2.4578	2.4578	1.0814	2.3337	2.2675	2.2675	3.4503	3.4503
C2	1.4435		1.5197	1.5197	2.4578	2.4578	2.3337	1.0814	2.2675	2.2675	3.4503	3.4503
C3	1.5197	1.5197		2.1375	1.5037	2.2609	2.4110	2.4110	1.0840	3.1854	2.3069	3.3278
C4	1.5197	1.5197	2.1375		2.2609	1.5037	2.4110	2.4110	3.1854	1.0840	3.3278	2.3069
C5	2.4578	2.4578	1.5037	2.2609		1.3335	3.4314	3.4314	2.2901	3.2926	1.0810	2.1812
C6	2.4578	2.4578	2.2609	1.5037	1.3335		3.4314	3.4314	3.2926	2.2901	2.1812	1.0810
H7	1.0814	2.3337	2.4110	2.4110	3.4314	3.4314		2.9627	2.8503	2.8503	4.3513	4.3513
H8	2.3337	1.0814	2.4110	2.4110	3.4314	3.4314	2.9627		2.8503	2.8503	4.3513	4.3513
H9	2.2675	2.2675	1.0840	3.1854	2.2901	3.2926	2.8503	2.8503		4.1972	2.7342	4.3326
H10	2.2675	2.2675	3.1854	1.0840	3.2926	2.2901	2.8503	2.8503	4.1972		4.3326	2.7342
H11	3.4503	3.4503	2.3069	3.3278	1.0810	2.1812	4.3513	4.3513	2.7342	4.3326		2.6913
H12	3.4503	3.4503	3.3278	2.3069	2.1812	1.0810	4.3513	4.3513	4.3326	2.7342	2.6913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.645	C1	C2	C4	61.645
C1	C2	H8	134.623	C1	C3	C2	56.710
C1	C3	C5	108.766	C1	C3	H9	120.202
C1	C4	C2	56.710	C1	C4	C6	108.766
C1	C4	H10	120.202	C2	C1	C3	61.645
C2	C1	C4	61.645	C2	C1	H7	134.623
C2	C3	C5	108.766	C2	C3	H9	120.202
C2	C4	C6	108.766	C2	C4	H10	120.202
C3	C1	C4	89.383	C3	C1	H7	135.244
C3	C2	C4	89.383	C3	C2	H8	135.244
C3	C5	C6	105.506	C3	C5	H11	125.592
C4	C1	H7	135.244	C4	C2	H8	135.244
C4	C6	C5	105.506	C4	C6	H12	125.592
C5	C3	H9	123.693	C5	C6	H12	128.902
C6	C4	H10	123.693	C6	C5	H11	128.902

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HSEh1PBE/6-311G**

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	-0.084
2	C	-0.084
3	C	-0.184
4	C	-0.184
5	C	-0.056
6	C	-0.056
7	H	0.106
8	H	0.106
9	H	0.117
10	H	0.117
11	H	0.101
12	H	0.101

<r²>	110.391
(<r²>)^1/2	10.507

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)