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	hartrees
Energy at 0K	-231.940371
Energy at 298.15K	-231.946838
HF Energy	-231.940371
Nuclear repulsion energy	215.352044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3259	5.09
2	A₁	3233	3233	8.19
3	A₁	3200	3200	0.91
4	A₁	1635	1635	8.39
5	A₁	1431	1431	0.11
6	A₁	1210	1210	4.15
7	A₁	1122	1122	2.57
8	A₁	998	998	0.28
9	A₁	931	931	0.23
10	A₁	777	777	2.77
11	A₁	704	704	6.48
12	A₂	1129	1129	0.00
13	A₂	934	934	0.00
14	A₂	907	907	0.00
15	A₂	804	804	0.00
16	A₂	550	550	0.00
17	B₁	3214	3214	10.94
18	B₁	1131	1131	27.73
19	B₁	1009	1009	0.10
20	B₁	779	779	94.75
21	B₁	653	653	3.89
22	B₁	514	514	13.79
23	B₂	3234	3234	4.72
24	B₂	3202	3202	21.36
25	B₂	1346	1346	6.44
26	B₂	1281	1281	3.71
27	B₂	1224	1224	2.63
28	B₂	999	999	0.24
29	B₂	871	871	6.52
30	B₂	830	830	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.719	0.000	-1.004
C2	-0.719	0.000	-1.004
C3	0.000	1.067	-0.202
C4	0.000	-1.067	-0.202
C5	0.000	0.666	1.244
C6	0.000	-0.666	1.244
H7	1.479	0.000	-1.772
H8	-1.479	0.000	-1.772
H9	0.000	2.096	-0.539
H10	0.000	-2.096	-0.539
H11	0.000	1.344	2.084
H12	0.000	-1.344	2.084

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4385	1.5167	1.5167	2.4530	2.4530	1.0799	2.3282	2.2639	2.2639	3.4441	3.4441
C2	1.4385		1.5167	1.5167	2.4530	2.4530	2.3282	1.0799	2.2639	2.2639	3.4441	3.4441
C3	1.5167	1.5167		2.1343	1.5008	2.2570	2.4065	2.4065	1.0822	3.1806	2.3026	3.3224
C4	1.5167	1.5167	2.1343		2.2570	1.5008	2.4065	2.4065	3.1806	1.0822	3.3224	2.3026
C5	2.4530	2.4530	1.5008	2.2570		1.3314	3.4247	3.4247	2.2856	3.2870	1.0794	2.1781
C6	2.4530	2.4530	2.2570	1.5008	1.3314		3.4247	3.4247	3.2870	2.2856	2.1781	1.0794
H7	1.0799	2.3282	2.4065	2.4065	3.4247	3.4247		2.9575	2.8458	2.8458	4.3431	4.3431
H8	2.3282	1.0799	2.4065	2.4065	3.4247	3.4247	2.9575		2.8458	2.8458	4.3431	4.3431
H9	2.2639	2.2639	1.0822	3.1806	2.2856	3.2870	2.8458	2.8458		4.1911	2.7284	4.3255
H10	2.2639	2.2639	3.1806	1.0822	3.2870	2.2856	2.8458	2.8458	4.1911		4.3255	2.7284
H11	3.4441	3.4441	2.3026	3.3224	1.0794	2.1781	4.3431	4.3431	2.7284	4.3255		2.6879
H12	3.4441	3.4441	3.3224	2.3026	2.1781	1.0794	4.3431	4.3431	4.3255	2.7284	2.6879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.691	C1	C2	C4	61.691
C1	C2	H8	134.695	C1	C3	C2	56.618
C1	C3	C5	108.767	C1	C3	H9	120.253
C1	C4	C2	56.618	C1	C4	C6	108.767
C1	C4	H10	120.253	C2	C1	C3	61.691
C2	C1	C4	61.691	C2	C1	H7	134.695
C2	C3	C5	108.767	C2	C3	H9	120.253
C2	C4	C6	108.767	C2	C4	H10	120.253
C3	C1	C4	89.435	C3	C1	H7	135.212
C3	C2	C4	89.435	C3	C2	H8	135.212
C3	C5	C6	105.514	C3	C5	H11	125.558
C4	C1	H7	135.212	C4	C2	H8	135.212
C4	C6	C5	105.514	C4	C6	H12	125.558
C5	C3	H9	123.659	C5	C6	H12	128.928
C6	C4	H10	123.659	C6	C5	H11	128.928

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.027
2	C	-0.027
3	C	-0.128
4	C	-0.128
5	C	-0.201
6	C	-0.201
7	H	0.130
8	H	0.130
9	H	0.092
10	H	0.092
11	H	0.133
12	H	0.133

<r²>	110.277
(<r²>)^1/2	10.501

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)