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	hartrees
Energy at 0K	-231.980427
Energy at 298.15K	-231.986687
HF Energy	-231.980427
Nuclear repulsion energy	213.425410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3150	12.38
2	A₁	3166	3112	23.85
3	A₁	3146	3092	0.00
4	A₁	1575	1548	9.55
5	A₁	1389	1365	0.14
6	A₁	1182	1162	3.34
7	A₁	1094	1075	2.82
8	A₁	970	953	0.49
9	A₁	892	877	0.11
10	A₁	754	741	2.35
11	A₁	672	661	7.42
12	A₂	1095	1076	0.00
13	A₂	888	872	0.00
14	A₂	858	843	0.00
15	A₂	767	754	0.00
16	A₂	531	522	0.00
17	B₁	3143	3089	29.92
18	B₁	1097	1078	29.12
19	B₁	972	955	0.00
20	B₁	747	735	95.85
21	B₁	615	604	4.46
22	B₁	499	490	18.34
23	B₂	3180	3126	12.88
24	B₂	3151	3097	35.14
25	B₂	1310	1288	4.95
26	B₂	1246	1225	2.86
27	B₂	1189	1168	3.12
28	B₂	968	952	0.13
29	B₂	847	832	3.49
30	B₂	810	796	12.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.013
C2	-0.726	0.000	-1.013
C3	0.000	1.077	-0.204
C4	0.000	-1.077	-0.204
C5	0.000	0.675	1.256
C6	0.000	-0.675	1.256
H7	1.485	0.000	-1.791
H8	-1.485	0.000	-1.791
H9	0.000	2.111	-0.545
H10	0.000	-2.111	-0.545
H11	0.000	1.359	2.099
H12	0.000	-1.359	2.099

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4514	1.5299	1.5299	2.4753	2.4753	1.0874	2.3439	2.2810	2.2810	3.4724	3.4724
C2	1.4514		1.5299	1.5299	2.4753	2.4753	2.3439	1.0874	2.2810	2.2810	3.4724	3.4724
C3	1.5299	1.5299		2.1541	1.5139	2.2803	2.4257	2.4257	1.0891	3.2065	2.3203	3.3525
C4	1.5299	1.5299	2.1541		2.2803	1.5139	2.4257	2.4257	3.2065	1.0891	3.3525	2.3203
C5	2.4753	2.4753	1.5139	2.2803		1.3500	3.4557	3.4557	2.3033	3.3175	1.0862	2.2022
C6	2.4753	2.4753	2.2803	1.5139	1.3500		3.4557	3.4557	3.3175	2.3033	2.2022	1.0862
H7	1.0874	2.3439	2.4257	2.4257	3.4557	3.4557		2.9705	2.8663	2.8663	4.3801	4.3801
H8	2.3439	1.0874	2.4257	2.4257	3.4557	3.4557	2.9705		2.8663	2.8663	4.3801	4.3801
H9	2.2810	2.2810	1.0891	3.2065	2.3033	3.3175	2.8663	2.8663		4.2226	2.7490	4.3630
H10	2.2810	2.2810	3.2065	1.0891	3.3175	2.3033	2.8663	2.8663	4.2226		4.3630	2.7490
H11	3.4724	3.4724	2.3203	3.3525	1.0862	2.2022	4.3801	4.3801	2.7490	4.3630		2.7185
H12	3.4724	3.4724	3.3525	2.3203	2.2022	1.0862	4.3801	4.3801	4.3630	2.7490	2.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.684	C1	C2	C4	61.684
C1	C2	H8	134.308	C1	C3	C2	56.631
C1	C3	C5	108.824	C1	C3	H9	120.200
C1	C4	C2	56.631	C1	C4	C6	108.824
C1	C4	H10	120.200	C2	C1	C3	61.684
C2	C1	C4	61.684	C2	C1	H7	134.308
C2	C3	C5	108.824	C2	C3	H9	120.200
C2	C4	C6	108.824	C2	C4	H10	120.200
C3	C1	C4	89.495	C3	C1	H7	135.201
C3	C2	C4	89.495	C3	C2	H8	135.201
C3	C5	C6	105.401	C3	C5	H11	125.552
C4	C1	H7	135.201	C4	C2	H8	135.201
C4	C6	C5	105.401	C4	C6	H12	125.552
C5	C3	H9	123.652	C5	C6	H12	129.047
C6	C4	H10	123.652	C6	C5	H11	129.047

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B97D3/6-31+G**

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	-0.106
2	C	-0.106
3	C	-0.164
4	C	-0.164
5	C	-0.131
6	C	-0.131
7	H	0.135
8	H	0.135
9	H	0.132
10	H	0.132
11	H	0.134
12	H	0.134

<r²>	112.052
(<r²>)^1/2	10.585

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)