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	hartrees
Energy at 0K	-37.310585
Energy at 298.15K	-37.316972
HF Energy	-37.310585
Nuclear repulsion energy	106.506285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3140	11.94
2	A₁	3197	3115	33.05
3	A₁	3168	3087	0.38
4	A₁	1575	1534	6.49
5	A₁	1367	1332	0.11
6	A₁	1170	1141	3.47
7	A₁	1110	1081	5.42
8	A₁	988	963	0.45
9	A₁	887	864	0.02
10	A₁	768	748	11.69
11	A₁	696	678	2.07
12	A₂	1118	1090	0.00
13	A₂	943	919	0.00
14	A₂	919	895	0.00
15	A₂	733	715	0.00
16	A₂	536	523	0.00
17	B₁	3169	3089	23.10
18	B₁	1111	1082	27.55
19	B₁	1014	988	0.62
20	B₁	765	745	119.28
21	B₁	627	611	3.45
22	B₁	509	496	11.92
23	B₂	3191	3110	21.27
24	B₂	3169	3089	31.82
25	B₂	1336	1302	5.92
26	B₂	1261	1228	1.47
27	B₂	1187	1157	2.61
28	B₂	984	959	0.08
29	B₂	859	837	2.73
30	B₂	816	795	15.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-1.032
C2	-0.744	0.000	-1.032
C3	0.000	1.097	-0.199
C4	0.000	-1.097	-0.199
C5	0.000	0.681	1.267
C6	0.000	-0.681	1.267
H7	1.514	0.000	-1.796
H8	-1.514	0.000	-1.796
H9	0.000	2.133	-0.526
H10	0.000	-2.133	-0.526
H11	0.000	1.361	2.111
H12	0.000	-1.361	2.111

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4881	1.5654	1.5654	2.5106	2.5106	1.0844	2.3838	2.3151	2.3151	3.5055	3.5055
C2	1.4881		1.5654	1.5654	2.5106	2.5106	2.3838	1.0844	2.3151	2.3151	3.5055	3.5055
C3	1.5654	1.5654		2.1938	1.5242	2.3043	2.4584	2.4584	1.0864	3.2464	2.3259	3.3736
C4	1.5654	1.5654	2.1938		2.3043	1.5242	2.4584	2.4584	3.2464	1.0864	3.3736	2.3259
C5	2.5106	2.5106	1.5242	2.3043		1.3614	3.4835	3.4835	2.3075	3.3365	1.0845	2.2095
C6	2.5106	2.5106	2.3043	1.5242	1.3614		3.4835	3.4835	3.3365	2.3075	2.2095	1.0845
H7	1.0844	2.3838	2.4584	2.4584	3.4835	3.4835		3.0286	2.9076	2.9076	4.4056	4.4056
H8	2.3838	1.0844	2.4584	2.4584	3.4835	3.4835	3.0286		2.9076	2.9076	4.4056	4.4056
H9	2.3151	2.3151	1.0864	3.2464	2.3075	3.3365	2.9076	2.9076		4.2660	2.7482	4.3778
H10	2.3151	2.3151	3.2464	1.0864	3.3365	2.3075	2.9076	2.9076	4.2660		4.3778	2.7482
H11	3.5055	3.5055	2.3259	3.3736	1.0845	2.2095	4.4056	4.4056	2.7482	4.3778		2.7221
H12	3.5055	3.5055	3.3736	2.3259	2.2095	1.0845	4.4056	4.4056	4.3778	2.7482	2.7221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.620	C1	C2	C4	61.620
C1	C2	H8	135.261	C1	C3	C2	56.760
C1	C3	C5	108.691	C1	C3	H9	120.548
C1	C4	C2	56.760	C1	C4	C6	108.691
C1	C4	H10	120.548	C2	C1	C3	61.620
C2	C1	C4	61.620	C2	C1	H7	135.261
C2	C3	C5	108.691	C2	C3	H9	120.548
C2	C4	C6	108.691	C2	C4	H10	120.548
C3	C1	C4	88.972	C3	C1	H7	135.407
C3	C2	C4	88.972	C3	C2	H8	135.407
C3	C5	C6	105.847	C3	C5	H11	125.298
C4	C1	H7	135.407	C4	C2	H8	135.407
C4	C6	C5	105.847	C4	C6	H12	125.298
C5	C3	H9	123.351	C5	C6	H12	128.855
C6	C4	H10	123.351	C6	C5	H11	128.855

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/CEP-121G

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	-0.093
2	C	-0.093
3	C	-0.287
4	C	-0.287
5	C	-0.148
6	C	-0.148
7	H	0.187
8	H	0.187
9	H	0.167
10	H	0.167
11	H	0.174
12	H	0.174

<r²>	94.420
(<r²>)^1/2	9.717

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)