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	hartrees
Energy at 0K	-232.154360
Energy at 298.15K	-232.160838
HF Energy	-232.154360
Nuclear repulsion energy	215.359760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3129	5.20
2	A₁	3239	3104	8.28
3	A₁	3209	3075	0.81
4	A₁	1638	1569	8.44
5	A₁	1429	1369	0.12
6	A₁	1210	1159	4.09
7	A₁	1123	1076	2.55
8	A₁	998	956	0.24
9	A₁	928	889	0.28
10	A₁	777	744	2.76
11	A₁	704	674	6.09
12	A₂	1129	1082	0.00
13	A₂	937	898	0.00
14	A₂	909	871	0.00
15	A₂	799	766	0.00
16	A₂	551	528	0.00
17	B₁	3220	3085	10.61
18	B₁	1131	1084	27.72
19	B₁	1010	968	0.09
20	B₁	778	745	95.96
21	B₁	653	626	2.39
22	B₁	516	494	13.05
23	B₂	3241	3105	5.12
24	B₂	3211	3076	20.81
25	B₂	1348	1291	6.51
26	B₂	1280	1227	3.45
27	B₂	1223	1172	2.65
28	B₂	997	955	0.28
29	B₂	871	834	5.68
30	B₂	831	796	11.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.719	0.000	-1.005
C2	-0.719	0.000	-1.005
C3	0.000	1.068	-0.202
C4	0.000	-1.068	-0.202
C5	0.000	0.665	1.244
C6	0.000	-0.665	1.244
H7	1.476	0.000	-1.773
H8	-1.476	0.000	-1.773
H9	0.000	2.095	-0.538
H10	0.000	-2.095	-0.538
H11	0.000	1.342	2.084
H12	0.000	-1.342	2.084

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4388	1.5175	1.5175	2.4532	2.4532	1.0784	2.3260	2.2633	2.2633	3.4434	3.4434
C2	1.4388		1.5175	1.5175	2.4532	2.4532	2.3260	1.0784	2.2633	2.2633	3.4434	3.4434
C3	1.5175	1.5175		2.1355	1.5008	2.2570	2.4060	2.4060	1.0807	3.1803	2.3017	3.3210
C4	1.5175	1.5175	2.1355		2.2570	1.5008	2.4060	2.4060	3.1803	1.0807	3.3210	2.3017
C5	2.4532	2.4532	1.5008	2.2570		1.3307	3.4244	3.4244	2.2848	3.2856	1.0781	2.1757
C6	2.4532	2.4532	2.2570	1.5008	1.3307		3.4244	3.4244	3.2856	2.2848	2.1757	1.0781
H7	1.0784	2.3260	2.4060	2.4060	3.4244	3.4244		2.9521	2.8445	2.8445	4.3423	4.3423
H8	2.3260	1.0784	2.4060	2.4060	3.4244	3.4244	2.9521		2.8445	2.8445	4.3423	4.3423
H9	2.2633	2.2633	1.0807	3.1803	2.2848	3.2856	2.8445	2.8445		4.1893	2.7280	4.3226
H10	2.2633	2.2633	3.1803	1.0807	3.2856	2.2848	2.8445	2.8445	4.1893		4.3226	2.7280
H11	3.4434	3.4434	2.3017	3.3210	1.0781	2.1757	4.3423	4.3423	2.7280	4.3226		2.6836
H12	3.4434	3.4434	3.3210	2.3017	2.1757	1.0781	4.3423	4.3423	4.3226	2.7280	2.6836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.701	C1	C2	C4	61.701
C1	C2	H8	134.556	C1	C3	C2	56.598
C1	C3	C5	108.738	C1	C3	H9	120.243
C1	C4	C2	56.598	C1	C4	C6	108.738
C1	C4	H10	120.243	C2	C1	C3	61.701
C2	C1	C4	61.701	C2	C1	H7	134.556
C2	C3	C5	108.738	C2	C3	H9	120.243
C2	C4	C6	108.738	C2	C4	H10	120.243
C3	C1	C4	89.439	C3	C1	H7	135.216
C3	C2	C4	89.439	C3	C2	H8	135.216
C3	C5	C6	105.553	C3	C5	H11	125.588
C4	C1	H7	135.216	C4	C2	H8	135.216
C4	C6	C5	105.553	C4	C6	H12	125.588
C5	C3	H9	123.709	C5	C6	H12	128.859
C6	C4	H10	123.709	C6	C5	H11	128.859

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: mPW1PW91/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	-0.648
2	C	-0.648
3	C	0.002
4	C	0.002
5	C	-0.617
6	C	-0.617
7	H	0.399
8	H	0.399
9	H	0.494
10	H	0.494
11	H	0.369
12	H	0.369

<r²>	110.197
(<r²>)^1/2	10.497

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)