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	hartrees
Energy at 0K	-230.649266
Energy at 298.15K	-230.656080
HF Energy	-230.649266
Nuclear repulsion energy	216.052915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3084	5.98
2	A₁	3377	3074	9.43
3	A₁	3328	3030	2.52
4	A₁	1756	1599	12.17
5	A₁	1531	1393	0.85
6	A₁	1286	1171	4.24
7	A₁	1208	1099	2.05
8	A₁	1056	962	0.00
9	A₁	980	892	0.62
10	A₁	835	760	4.93
11	A₁	770	701	3.67
12	A₂	1238	1127	0.00
13	A₂	1050	956	0.00
14	A₂	995	906	0.00
15	A₂	867	789	0.00
16	A₂	585	533	0.00
17	B₁	3358	3057	9.88
18	B₁	1239	1128	22.78
19	B₁	1118	1018	0.84
20	B₁	843	768	119.08
21	B₁	719	655	0.18
22	B₁	552	502	12.69
23	B₂	3360	3059	9.13
24	B₂	3328	3030	33.76
25	B₂	1459	1329	7.28
26	B₂	1391	1266	2.57
27	B₂	1322	1203	2.10
28	B₂	1061	966	0.06
29	B₂	919	837	3.94
30	B₂	884	805	13.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.715	0.000	-1.005
C2	-0.715	0.000	-1.005
C3	0.000	1.064	-0.206
C4	0.000	-1.064	-0.206
C5	0.000	0.659	1.247
C6	0.000	-0.659	1.247
H7	1.474	0.000	-1.758
H8	-1.474	0.000	-1.758
H9	0.000	2.085	-0.533
H10	0.000	-2.085	-0.533
H11	0.000	1.331	2.080
H12	0.000	-1.331	2.080

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4303	1.5104	1.5104	2.4528	2.4528	1.0692	2.3152	2.2547	2.2547	3.4349	3.4349
C2	1.4303		1.5104	1.5104	2.4528	2.4528	2.3152	1.0692	2.2547	2.2547	3.4349	3.4349
C3	1.5104	1.5104		2.1275	1.5082	2.2535	2.3903	2.3903	1.0726	3.1661	2.3014	3.3103
C4	1.5104	1.5104	2.1275		2.2535	1.5082	2.3903	2.3903	3.1661	1.0726	3.3103	2.3014
C5	2.4528	2.4528	1.5082	2.2535		1.3178	3.4112	3.4112	2.2806	3.2707	1.0702	2.1569
C6	2.4528	2.4528	2.2535	1.5082	1.3178		3.4112	3.4112	3.2707	2.2806	2.1569	1.0702
H7	1.0692	2.3152	2.3903	2.3903	3.4112	3.4112		2.9483	2.8327	2.8327	4.3212	4.3212
H8	2.3152	1.0692	2.3903	2.3903	3.4112	3.4112	2.9483		2.8327	2.8327	4.3212	4.3212
H9	2.2547	2.2547	1.0726	3.1661	2.2806	3.2707	2.8327	2.8327		4.1709	2.7193	4.3005
H10	2.2547	2.2547	3.1661	1.0726	3.2707	2.2806	2.8327	2.8327	4.1709		4.3005	2.7193
H11	3.4349	3.4349	2.3014	3.3103	1.0702	2.1569	4.3212	4.3212	2.7193	4.3005		2.6612
H12	3.4349	3.4349	3.3103	2.3014	2.1569	1.0702	4.3212	4.3212	4.3005	2.7193	2.6612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.740	C1	C2	C4	61.740
C1	C2	H8	135.227	C1	C3	C2	56.520
C1	C3	C5	108.693	C1	C3	H9	120.653
C1	C4	C2	56.520	C1	C4	C6	108.693
C1	C4	H10	120.653	C2	C1	C3	61.740
C2	C1	C4	61.740	C2	C1	H7	135.227
C2	C3	C5	108.693	C2	C3	H9	120.653
C2	C4	C6	108.693	C2	C4	H10	120.653
C3	C1	C4	89.544	C3	C1	H7	135.127
C3	C2	C4	89.544	C3	C2	H8	135.127
C3	C5	C6	105.571	C3	C5	H11	125.552
C4	C1	H7	135.127	C4	C2	H8	135.127
C4	C6	C5	105.571	C4	C6	H12	125.552
C5	C3	H9	123.294	C5	C6	H12	128.877
C6	C4	H10	123.294	C6	C5	H11	128.877

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HF/aug-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	-0.979
2	C	-0.979
3	C	-0.093
4	C	-0.093
5	C	-0.758
6	C	-0.758
7	H	0.594
8	H	0.594
9	H	0.714
10	H	0.714
11	H	0.521
12	H	0.521

<r²>	109.945
(<r²>)^1/2	10.485

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)