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	hartrees
Energy at 0K	-232.118464
Energy at 298.15K	-232.124907
HF Energy	-232.118464
Nuclear repulsion energy	215.049240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3125	6.42
2	A₁	3222	3098	9.60
3	A₁	3193	3070	0.72
4	A₁	1629	1566	5.75
5	A₁	1420	1365	0.09
6	A₁	1204	1158	3.52
7	A₁	1118	1075	2.44
8	A₁	993	955	0.29
9	A₁	920	885	0.09
10	A₁	772	743	2.97
11	A₁	702	675	6.43
12	A₂	1122	1079	0.00
13	A₂	926	890	0.00
14	A₂	903	868	0.00
15	A₂	790	760	0.00
16	A₂	548	527	0.00
17	B₁	3203	3080	12.25
18	B₁	1124	1080	26.34
19	B₁	1004	966	0.04
20	B₁	771	741	92.67
21	B₁	646	621	1.28
22	B₁	513	494	12.19
23	B₂	3225	3101	5.78
24	B₂	3195	3072	22.28
25	B₂	1341	1290	6.46
26	B₂	1273	1224	2.78
27	B₂	1215	1169	2.45
28	B₂	990	952	0.24
29	B₂	866	832	5.14
30	B₂	827	795	11.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.720	0.000	-1.007
C2	-0.720	0.000	-1.007
C3	0.000	1.069	-0.201
C4	0.000	-1.069	-0.201
C5	0.000	0.666	1.246
C6	0.000	-0.666	1.246
H7	1.478	0.000	-1.776
H8	-1.478	0.000	-1.776
H9	0.000	2.098	-0.538
H10	0.000	-2.098	-0.538
H11	0.000	1.344	2.086
H12	0.000	-1.344	2.086

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4403	1.5201	1.5201	2.4573	2.4573	1.0798	2.3288	2.2667	2.2667	3.4485	3.4485
C2	1.4403		1.5201	1.5201	2.4573	2.4573	2.3288	1.0798	2.2667	2.2667	3.4485	3.4485
C3	1.5201	1.5201		2.1387	1.5028	2.2600	2.4098	2.4098	1.0820	3.1848	2.3042	3.3253
C4	1.5201	1.5201	2.1387		2.2600	1.5028	2.4098	2.4098	3.1848	1.0820	3.3253	2.3042
C5	2.4573	2.4573	1.5028	2.2600		1.3322	3.4296	3.4296	2.2877	3.2897	1.0794	2.1785
C6	2.4573	2.4573	2.2600	1.5028	1.3322		3.4296	3.4296	3.2897	2.2877	2.1785	1.0794
H7	1.0798	2.3288	2.4098	2.4098	3.4296	3.4296		2.9559	2.8489	2.8489	4.3483	4.3483
H8	2.3288	1.0798	2.4098	2.4098	3.4296	3.4296	2.9559		2.8489	2.8489	4.3483	4.3483
H9	2.2667	2.2667	1.0820	3.1848	2.2877	3.2897	2.8489	2.8489		4.1952	2.7306	4.3281
H10	2.2667	2.2667	3.1848	1.0820	3.2897	2.2877	2.8489	2.8489	4.1952		4.3281	2.7306
H11	3.4485	3.4485	2.3042	3.3253	1.0794	2.1785	4.3483	4.3483	2.7306	4.3281		2.6878
H12	3.4485	3.4485	3.3253	2.3042	2.1785	1.0794	4.3483	4.3483	4.3281	2.7306	2.6878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.723	C1	C2	C4	61.723
C1	C2	H8	134.573	C1	C3	C2	56.555
C1	C3	C5	108.761	C1	C3	H9	120.239
C1	C4	C2	56.555	C1	C4	C6	108.761
C1	C4	H10	120.239	C2	C1	C3	61.723
C2	C1	C4	61.723	C2	C1	H7	134.573
C2	C3	C5	108.761	C2	C3	H9	120.239
C2	C4	C6	108.761	C2	C4	H10	120.239
C3	C1	C4	89.413	C3	C1	H7	135.226
C3	C2	C4	89.413	C3	C2	H8	135.226
C3	C5	C6	105.565	C3	C5	H11	125.538
C4	C1	H7	135.226	C4	C2	H8	135.226
C4	C6	C5	105.565	C4	C6	H12	125.538
C5	C3	H9	123.701	C5	C6	H12	128.897
C6	C4	H10	123.701	C6	C5	H11	128.897

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3PW91/cc-pVTZ

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	-0.047
4	C	-0.047
5	C	-0.149
6	C	-0.149
7	H	0.106
8	H	0.106
9	H	0.082
10	H	0.082
11	H	0.112
12	H	0.112

<r²>	110.336
(<r²>)^1/2	10.504

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)