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	hartrees
Energy at 0K	-232.064086
Energy at 298.15K	-232.070552
HF Energy	-232.064086
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3287	7.68
2	A₁	3271	3271	7.26
3	A₁	3219	3219	1.80
4	A₁	1660	1660	3.70
5	A₁	1417	1417	0.22
6	A₁	1197	1197	2.12
7	A₁	1124	1124	2.02
8	A₁	991	991	0.23
9	A₁	927	927	0.02
10	A₁	785	785	3.86
11	A₁	716	716	4.07
12	A₂	1132	1132	0.00
13	A₂	937	937	0.00
14	A₂	911	911	0.00
15	A₂	800	800	0.00
16	A₂	548	548	0.00
17	B₁	3253	3253	10.97
18	B₁	1142	1142	21.90
19	B₁	1017	1017	0.13
20	B₁	784	784	82.80
21	B₁	665	665	0.14
22	B₁	521	521	7.79
23	B₂	3259	3259	5.02
24	B₂	3218	3218	27.70
25	B₂	1346	1346	5.99
26	B₂	1272	1272	2.92
27	B₂	1222	1222	1.44
28	B₂	993	993	0.20
29	B₂	864	864	5.36
30	B₂	824	824	9.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.722	0.000	-1.010
C2	-0.722	0.000	-1.010
C3	0.000	1.071	-0.202
C4	0.000	-1.071	-0.202
C5	0.000	0.666	1.250
C6	0.000	-0.666	1.250
H7	1.481	0.000	-1.777
H8	-1.481	0.000	-1.777
H9	0.000	2.101	-0.537
H10	0.000	-2.101	-0.537
H11	0.000	1.348	2.087
H12	0.000	-1.348	2.087

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4436	1.5235	1.5235	2.4642	2.4642	1.0792	2.3326	2.2713	2.2713	3.4542	3.4542
C2	1.4436		1.5235	1.5235	2.4642	2.4642	2.3326	1.0792	2.2713	2.2713	3.4542	3.4542
C3	1.5235	1.5235		2.1417	1.5073	2.2634	2.4128	2.4128	1.0834	3.1896	2.3056	3.3303
C4	1.5235	1.5235	2.1417		2.2634	1.5073	2.4128	2.4128	3.1896	1.0834	3.3303	2.3056
C5	2.4642	2.4642	1.5073	2.2634		1.3312	3.4350	3.4350	2.2923	3.2937	1.0801	2.1808
C6	2.4642	2.4642	2.2634	1.5073	1.3312		3.4350	3.4350	3.2937	2.2923	2.1808	1.0801
H7	1.0792	2.3326	2.4128	2.4128	3.4350	3.4350		2.9623	2.8540	2.8540	4.3523	4.3523
H8	2.3326	1.0792	2.4128	2.4128	3.4350	3.4350	2.9623		2.8540	2.8540	4.3523	4.3523
H9	2.2713	2.2713	1.0834	3.1896	2.2923	3.2937	2.8540	2.8540		4.2021	2.7302	4.3341
H10	2.2713	2.2713	3.1896	1.0834	3.2937	2.2923	2.8540	2.8540	4.2021		4.3341	2.7302
H11	3.4542	3.4542	2.3056	3.3303	1.0801	2.1808	4.3523	4.3523	2.7302	4.3341		2.6964
H12	3.4542	3.4542	3.3303	2.3056	2.1808	1.0801	4.3523	4.3523	4.3341	2.7302	2.6964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.720	C1	C2	C4	61.720
C1	C2	H8	134.719	C1	C3	C2	56.559
C1	C3	C5	108.788	C1	C3	H9	120.271
C1	C4	C2	56.559	C1	C4	C6	108.788
C1	C4	H10	120.271	C2	C1	C3	61.720
C2	C1	C4	61.720	C2	C1	H7	134.719
C2	C3	C5	108.788	C2	C3	H9	120.271
C2	C4	C6	108.788	C2	C4	H10	120.271
C3	C1	C4	89.317	C3	C1	H7	135.265
C3	C2	C4	89.317	C3	C2	H8	135.265
C3	C5	C6	105.595	C3	C5	H11	125.210
C4	C1	H7	135.265	C4	C2	H8	135.265
C4	C6	C5	105.595	C4	C6	H12	125.210
C5	C3	H9	123.629	C5	C6	H12	129.195
C6	C4	H10	123.629	C6	C5	H11	129.195

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.109
2	C	-0.109
3	C	-0.159
4	C	-0.159
5	C	-0.117
6	C	-0.117
7	H	0.138
8	H	0.138
9	H	0.116
10	H	0.116
11	H	0.130
12	H	0.130

<r²>	110.263
(<r²>)^1/2	10.501

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)