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	hartrees
Energy at 0K	-232.201676
Energy at 298.15K	-232.208089
HF Energy	-232.201676
Nuclear repulsion energy	214.607667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3132	7.47
2	A₁	3211	3103	11.58
3	A₁	3185	3079	0.53
4	A₁	1619	1565	5.79
5	A₁	1407	1360	0.12
6	A₁	1199	1159	3.37
7	A₁	1119	1082	2.25
8	A₁	989	956	0.21
9	A₁	900	870	0.12
10	A₁	769	743	3.67
11	A₁	703	679	5.54
12	A₂	1124	1086	0.00
13	A₂	924	894	0.00
14	A₂	903	873	0.00
15	A₂	766	740	0.00
16	A₂	547	528	0.00
17	B₁	3192	3085	14.62
18	B₁	1119	1082	27.23
19	B₁	1008	974	0.01
20	B₁	759	733	90.23
21	B₁	637	615	0.08
22	B₁	512	495	11.41
23	B₂	3217	3109	6.69
24	B₂	3187	3081	24.69
25	B₂	1341	1296	6.24
26	B₂	1273	1230	1.53
27	B₂	1206	1166	2.84
28	B₂	983	950	0.28
29	B₂	863	834	2.63
30	B₂	825	798	12.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.011
C2	-0.721	0.000	-1.011
C3	0.000	1.073	-0.201
C4	0.000	-1.073	-0.201
C5	0.000	0.666	1.250
C6	0.000	-0.666	1.250
H7	1.478	0.000	-1.779
H8	-1.478	0.000	-1.779
H9	0.000	2.101	-0.535
H10	0.000	-2.101	-0.535
H11	0.000	1.344	2.088
H12	0.000	-1.344	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4413	1.5253	1.5253	2.4642	2.4642	1.0787	2.3288	2.2714	2.2714	3.4538	3.4538
C2	1.4413		1.5253	1.5253	2.4642	2.4642	2.3288	1.0787	2.2714	2.2714	3.4538	3.4538
C3	1.5253	1.5253		2.1468	1.5069	2.2654	2.4135	2.4135	1.0805	3.1919	2.3056	3.3294
C4	1.5253	1.5253	2.1468		2.2654	1.5069	2.4135	2.4135	3.1919	1.0805	3.3294	2.3056
C5	2.4642	2.4642	1.5069	2.2654		1.3330	3.4351	3.4351	2.2899	3.2931	1.0780	2.1781
C6	2.4642	2.4642	2.2654	1.5069	1.3330		3.4351	3.4351	3.2931	2.2899	2.1781	1.0780
H7	1.0787	2.3288	2.4135	2.4135	3.4351	3.4351		2.9556	2.8539	2.8539	4.3526	4.3526
H8	2.3288	1.0787	2.4135	2.4135	3.4351	3.4351	2.9556		2.8539	2.8539	4.3526	4.3526
H9	2.2714	2.2714	1.0805	3.1919	2.2899	3.2931	2.8539	2.8539		4.2020	2.7308	4.3301
H10	2.2714	2.2714	3.1919	1.0805	3.2931	2.2899	2.8539	2.8539	4.2020		4.3301	2.7308
H11	3.4538	3.4538	2.3056	3.3294	1.0780	2.1781	4.3526	4.3526	2.7308	4.3301		2.6874
H12	3.4538	3.4538	3.3294	2.3056	2.1781	1.0780	4.3526	4.3526	4.3301	2.7308	2.6874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.806	C1	C2	C4	61.806
C1	C2	H8	134.584	C1	C3	C2	56.388
C1	C3	C5	108.715	C1	C3	H9	120.349
C1	C4	C2	56.388	C1	C4	C6	108.715
C1	C4	H10	120.349	C2	C1	C3	61.806
C2	C1	C4	61.806	C2	C1	H7	134.584
C2	C3	C5	108.715	C2	C3	H9	120.349
C2	C4	C6	108.715	C2	C4	H10	120.349
C3	C1	C4	89.454	C3	C1	H7	135.199
C3	C2	C4	89.454	C3	C2	H8	135.199
C3	C5	C6	105.666	C3	C5	H11	125.416
C4	C1	H7	135.199	C4	C2	H8	135.199
C4	C6	C5	105.666	C4	C6	H12	125.416
C5	C3	H9	123.671	C5	C6	H12	128.918
C6	C4	H10	123.671	C6	C5	H11	128.918

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/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	-0.119
2	C	-0.119
3	C	-0.039
4	C	-0.039
5	C	-0.161
6	C	-0.161
7	H	0.114
8	H	0.114
9	H	0.089
10	H	0.089
11	H	0.115
12	H	0.115

<r²>	110.970
(<r²>)^1/2	10.534

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)