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	hartrees
Energy at 0K	-231.992333
Energy at 298.15K	-231.998568
HF Energy	-231.992333
Nuclear repulsion energy	213.030620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3196	10.90
2	A₁	3160	3160	24.11
3	A₁	3141	3141	0.12
4	A₁	1568	1568	10.15
5	A₁	1380	1380	0.34
6	A₁	1169	1169	3.61
7	A₁	1084	1084	2.01
8	A₁	962	962	0.25
9	A₁	888	888	0.09
10	A₁	747	747	1.46
11	A₁	664	664	6.50
12	A₂	1082	1082	0.00
13	A₂	872	872	0.00
14	A₂	839	839	0.00
15	A₂	758	758	0.00
16	A₂	528	528	0.00
17	B₁	3137	3137	26.68
18	B₁	1087	1087	27.23
19	B₁	956	956	0.05
20	B₁	734	734	87.41
21	B₁	603	603	3.46
22	B₁	491	491	16.02
23	B₂	3171	3171	13.65
24	B₂	3146	3146	31.62
25	B₂	1297	1297	4.79
26	B₂	1232	1232	3.28
27	B₂	1178	1178	2.59
28	B₂	959	959	0.43
29	B₂	843	843	2.63
30	B₂	805	805	11.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.013
C2	-0.728	0.000	-1.013
C3	0.000	1.080	-0.203
C4	0.000	-1.080	-0.203
C5	0.000	0.676	1.256
C6	0.000	-0.676	1.256
H7	1.487	0.000	-1.798
H8	-1.487	0.000	-1.798
H9	0.000	2.118	-0.546
H10	0.000	-2.118	-0.546
H11	0.000	1.361	2.105
H12	0.000	-1.361	2.105

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4555	1.5337	1.5337	2.4770	2.4770	1.0914	2.3491	2.2875	2.2875	3.4787	3.4787
C2	1.4555		1.5337	1.5337	2.4770	2.4770	2.3491	1.0914	2.2875	2.2875	3.4787	3.4787
C3	1.5337	1.5337		2.1600	1.5142	2.2829	2.4328	2.4328	1.0928	3.2160	2.3248	3.3589
C4	1.5337	1.5337	2.1600		2.2829	1.5142	2.4328	2.4328	3.2160	1.0928	3.3589	2.3248
C5	2.4770	2.4770	1.5142	2.2829		1.3513	3.4629	3.4629	2.3079	3.3241	1.0905	2.2060
C6	2.4770	2.4770	2.2829	1.5142	1.3513		3.4629	3.4629	3.3241	2.3079	2.2060	1.0905
H7	1.0914	2.3491	2.4328	2.4328	3.4629	3.4629		2.9731	2.8743	2.8743	4.3918	4.3918
H8	2.3491	1.0914	2.4328	2.4328	3.4629	3.4629	2.9731		2.8743	2.8743	4.3918	4.3918
H9	2.2875	2.2875	1.0928	3.2160	2.3079	3.3241	2.8743	2.8743		4.2354	2.7565	4.3730
H10	2.2875	2.2875	3.2160	1.0928	3.3241	2.3079	2.8743	2.8743	4.2354		4.3730	2.7565
H11	3.4787	3.4787	2.3248	3.3589	1.0905	2.2060	4.3918	4.3918	2.7565	4.3730		2.7212
H12	3.4787	3.4787	3.3589	2.3248	2.2060	1.0905	4.3918	4.3918	4.3730	2.7565	2.7212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.673	C1	C2	C4	61.673
C1	C2	H8	134.050	C1	C3	C2	56.655
C1	C3	C5	108.719	C1	C3	H9	120.203
C1	C4	C2	56.655	C1	C4	C6	108.719
C1	C4	H10	120.203	C2	C1	C3	61.673
C2	C1	C4	61.673	C2	C1	H7	134.050
C2	C3	C5	108.719	C2	C3	H9	120.203
C2	C4	C6	108.719	C2	C4	H10	120.203
C3	C1	C4	89.529	C3	C1	H7	135.196
C3	C2	C4	89.529	C3	C2	H8	135.196
C3	C5	C6	105.488	C3	C5	H11	125.601
C4	C1	H7	135.196	C4	C2	H8	135.196
C4	C6	C5	105.488	C4	C6	H12	125.601
C5	C3	H9	123.763	C5	C6	H12	128.911
C6	C4	H10	123.763	C6	C5	H11	128.911

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B97D3/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	0.628
2	C	0.628
3	C	0.872
4	C	0.872
5	C	0.311
6	C	0.311
7	H	-0.624
8	H	-0.624
9	H	-0.655
10	H	-0.655
11	H	-0.533
12	H	-0.533

<r²>	112.420
(<r²>)^1/2	10.603

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)