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	hartrees
Energy at 0K	-232.066032
Energy at 298.15K	-232.072397
HF Energy	-232.066032
Nuclear repulsion energy	211.328153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3155	1.38
2	A₁	3272	3145	23.33
3	A₁	3230	3105	2.55
4	A₁	1604	1542	5.85
5	A₁	1384	1331	0.24
6	A₁	1188	1142	5.39
7	A₁	1116	1073	7.27
8	A₁	1002	964	0.77
9	A₁	903	868	0.17
10	A₁	779	749	16.86
11	A₁	712	684	1.53
12	A₂	1130	1086	0.00
13	A₂	950	913	0.00
14	A₂	923	888	0.00
15	A₂	739	711	0.00
16	A₂	541	520	0.00
17	B₁	3248	3123	10.11
18	B₁	1114	1071	30.95
19	B₁	1030	991	0.05
20	B₁	763	733	138.24
21	B₁	630	606	0.85
22	B₁	508	489	17.21
23	B₂	3247	3121	13.62
24	B₂	3228	3103	24.92
25	B₂	1342	1290	8.57
26	B₂	1270	1221	0.95
27	B₂	1198	1151	3.67
28	B₂	998	959	0.09
29	B₂	864	830	5.38
30	B₂	821	790	19.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	0.000	-1.029
C2	-0.741	0.000	-1.029
C3	0.000	1.093	-0.198
C4	0.000	-1.093	-0.198
C5	0.000	0.678	1.261
C6	0.000	-0.678	1.261
H7	1.518	0.000	-1.782
H8	-1.518	0.000	-1.782
H9	0.000	2.128	-0.525
H10	0.000	-2.128	-0.525
H11	0.000	1.359	2.104
H12	0.000	-1.359	2.104

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4829	1.5604	1.5604	2.5009	2.5009	1.0813	2.3814	2.3089	2.3089	3.4944	3.4944
C2	1.4829		1.5604	1.5604	2.5009	2.5009	2.3814	1.0813	2.3089	2.3089	3.4944	3.4944
C3	1.5604	1.5604		2.1863	1.5172	2.2953	2.4506	2.4506	1.0848	3.2373	2.3173	3.3635
C4	1.5604	1.5604	2.1863		2.2953	1.5172	2.4506	2.4506	3.2373	1.0848	3.3635	2.3173
C5	2.5009	2.5009	1.5172	2.2953		1.3569	3.4673	3.4673	2.2998	3.3261	1.0832	2.2049
C6	2.5009	2.5009	2.2953	1.5172	1.3569		3.4673	3.4673	3.3261	2.2998	2.2049	1.0832
H7	1.0813	2.3814	2.4506	2.4506	3.4673	3.4673		3.0359	2.9002	2.9002	4.3870	4.3870
H8	2.3814	1.0813	2.4506	2.4506	3.4673	3.4673	3.0359		2.9002	2.9002	4.3870	4.3870
H9	2.3089	2.3089	1.0848	3.2373	2.2998	3.3261	2.9002	2.9002		4.2554	2.7384	4.3664
H10	2.3089	2.3089	3.2373	1.0848	3.3261	2.2998	2.9002	2.9002	4.2554		4.3664	2.7384
H11	3.4944	3.4944	2.3173	3.3635	1.0832	2.2049	4.3870	4.3870	2.7384	4.3664		2.7182
H12	3.4944	3.4944	3.3635	2.3173	2.2049	1.0832	4.3870	4.3870	4.3664	2.7384	2.7182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.630	C1	C2	C4	61.630
C1	C2	H8	135.901	C1	C3	C2	56.740
C1	C3	C5	108.699	C1	C3	H9	120.531
C1	C4	C2	56.740	C1	C4	C6	108.699
C1	C4	H10	120.531	C2	C1	C3	61.630
C2	C1	C4	61.630	C2	C1	H7	135.901
C2	C3	C5	108.699	C2	C3	H9	120.531
C2	C4	C6	108.699	C2	C4	H10	120.531
C3	C1	C4	88.946	C3	C1	H7	135.374
C3	C2	C4	88.946	C3	C2	H8	135.374
C3	C5	C6	105.863	C3	C5	H11	125.205
C4	C1	H7	135.374	C4	C2	H8	135.374
C4	C6	C5	105.863	C4	C6	H12	125.205
C5	C3	H9	123.367	C5	C6	H12	128.932
C6	C4	H10	123.367	C6	C5	H11	128.932

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/SDD

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	-0.244
2	C	-0.244
3	C	-0.269
4	C	-0.269
5	C	-0.229
6	C	-0.229
7	H	0.255
8	H	0.255
9	H	0.244
10	H	0.244
11	H	0.245
12	H	0.245

<r²>	113.165
(<r²>)^1/2	10.638

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)