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	hartrees
Energy at 0K	-232.070615
Energy at 298.15K	-232.077042
HF Energy	-232.070615
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3140	6.64
2	A₁	3262	3123	7.66
3	A₁	3218	3080	1.78
4	A₁	1647	1576	9.17
5	A₁	1415	1354	0.26
6	A₁	1188	1138	4.33
7	A₁	1110	1063	2.88
8	A₁	985	943	0.15
9	A₁	920	881	0.39
10	A₁	769	736	3.66
11	A₁	697	667	4.90
12	A₂	1123	1075	0.00
13	A₂	921	882	0.00
14	A₂	894	856	0.00
15	A₂	793	759	0.00
16	A₂	544	521	0.00
17	B₁	3245	3107	9.81
18	B₁	1128	1080	25.82
19	B₁	997	955	0.02
20	B₁	767	734	106.63
21	B₁	645	618	1.23
22	B₁	512	490	13.17
23	B₂	3254	3115	5.45
24	B₂	3219	3081	24.90
25	B₂	1341	1284	6.11
26	B₂	1271	1216	4.04
27	B₂	1214	1162	1.33
28	B₂	986	944	0.44
29	B₂	861	824	6.08
30	B₂	821	786	11.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.009
C2	-0.726	0.000	-1.009
C3	0.000	1.075	-0.203
C4	0.000	-1.075	-0.203
C5	0.000	0.669	1.250
C6	0.000	-0.669	1.250
H7	1.481	0.000	-1.789
H8	-1.481	0.000	-1.789
H9	0.000	2.110	-0.541
H10	0.000	-2.110	-0.541
H11	0.000	1.350	2.097
H12	0.000	-1.350	2.097

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4522	1.5274	1.5274	2.4658	2.4658	1.0857	2.3410	2.2804	2.2804	3.4640	3.4640
C2	1.4522		1.5274	1.5274	2.4658	2.4658	2.3410	1.0857	2.2804	2.2804	3.4640	3.4640
C3	1.5274	1.5274		2.1501	1.5088	2.2704	2.4220	2.4220	1.0891	3.2033	2.3166	3.3425
C4	1.5274	1.5274	2.1501		2.2704	1.5088	2.4220	2.4220	3.2033	1.0891	3.3425	2.3166
C5	2.4658	2.4658	1.5088	2.2704		1.3387	3.4470	3.4470	2.2988	3.3068	1.0866	2.1899
C6	2.4658	2.4658	2.2704	1.5088	1.3387		3.4470	3.4470	3.3068	2.2988	2.1899	1.0866
H7	1.0857	2.3410	2.4220	2.4220	3.4470	3.4470		2.9619	2.8647	2.8647	4.3730	4.3730
H8	2.3410	1.0857	2.4220	2.4220	3.4470	3.4470	2.9619		2.8647	2.8647	4.3730	4.3730
H9	2.2804	2.2804	1.0891	3.2033	2.2988	3.3068	2.8647	2.8647		4.2208	2.7454	4.3513
H10	2.2804	2.2804	3.2033	1.0891	3.3068	2.2988	2.8647	2.8647	4.2208		4.3513	2.7454
H11	3.4640	3.4640	2.3166	3.3425	1.0866	2.1899	4.3730	4.3730	2.7454	4.3513		2.7002
H12	3.4640	3.4640	3.3425	2.3166	2.1899	1.0866	4.3730	4.3730	4.3513	2.7454	2.7002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.615	C1	C2	C4	61.615
C1	C2	H8	134.046	C1	C3	C2	56.770
C1	C3	C5	108.611	C1	C3	H9	120.358
C1	C4	C2	56.770	C1	C4	C6	108.611
C1	C4	H10	120.358	C2	C1	C3	61.615
C2	C1	C4	61.615	C2	C1	H7	134.046
C2	C3	C5	108.611	C2	C3	H9	120.358
C2	C4	C6	108.611	C2	C4	H10	120.358
C3	C1	C4	89.473	C3	C1	H7	135.227
C3	C2	C4	89.473	C3	C2	H8	135.227
C3	C5	C6	105.597	C3	C5	H11	125.612
C4	C1	H7	135.227	C4	C2	H8	135.227
C4	C6	C5	105.597	C4	C6	H12	125.612
C5	C3	H9	123.668	C5	C6	H12	128.791
C6	C4	H10	123.668	C6	C5	H11	128.791

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.638
2	C	0.638
3	C	0.620
4	C	0.620
5	C	0.298
6	C	0.298
7	H	-0.523
8	H	-0.523
9	H	-0.579
10	H	-0.579
11	H	-0.453
12	H	-0.453

<r²>	111.365
(<r²>)^1/2	10.553

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)