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	hartrees
Energy at 0K	-232.203973
Energy at 298.15K	-232.210384
HF Energy	-232.203973
Nuclear repulsion energy	214.603745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3134	6.16
2	A₁	3208	3104	11.12
3	A₁	3184	3081	0.43
4	A₁	1614	1561	9.11
5	A₁	1405	1359	0.12
6	A₁	1197	1158	4.06
7	A₁	1117	1081	2.44
8	A₁	988	956	0.16
9	A₁	898	869	0.39
10	A₁	767	742	3.48
11	A₁	700	677	5.04
12	A₂	1124	1087	0.00
13	A₂	930	899	0.00
14	A₂	905	876	0.00
15	A₂	763	739	0.00
16	A₂	546	528	0.00
17	B₁	3189	3085	13.91
18	B₁	1117	1081	29.12
19	B₁	1006	973	0.02
20	B₁	759	734	94.06
21	B₁	637	617	0.40
22	B₁	512	495	12.47
23	B₂	3216	3111	6.15
24	B₂	3186	3083	23.38
25	B₂	1339	1296	6.25
26	B₂	1271	1230	1.64
27	B₂	1204	1165	3.40
28	B₂	982	951	0.36
29	B₂	863	835	2.63
30	B₂	825	798	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.010
C2	-0.721	0.000	-1.010
C3	0.000	1.074	-0.201
C4	0.000	-1.074	-0.201
C5	0.000	0.667	1.249
C6	0.000	-0.667	1.249
H7	1.478	0.000	-1.779
H8	-1.478	0.000	-1.779
H9	0.000	2.101	-0.535
H10	0.000	-2.101	-0.535
H11	0.000	1.344	2.088
H12	0.000	-1.344	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4414	1.5254	1.5254	2.4637	2.4637	1.0788	2.3288	2.2715	2.2715	3.4535	3.4535
C2	1.4414		1.5254	1.5254	2.4637	2.4637	2.3288	1.0788	2.2715	2.2715	3.4535	3.4535
C3	1.5254	1.5254		2.1474	1.5065	2.2657	2.4136	2.4136	1.0804	3.1924	2.3055	3.3295
C4	1.5254	1.5254	2.1474		2.2657	1.5065	2.4136	2.4136	3.1924	1.0804	3.3295	2.3055
C5	2.4637	2.4637	1.5065	2.2657		1.3336	3.4349	3.4349	2.2896	3.2934	1.0780	2.1785
C6	2.4637	2.4637	2.2657	1.5065	1.3336		3.4349	3.4349	3.2934	2.2896	2.1785	1.0780
H7	1.0788	2.3288	2.4136	2.4136	3.4349	3.4349		2.9551	2.8539	2.8539	4.3526	4.3526
H8	2.3288	1.0788	2.4136	2.4136	3.4349	3.4349	2.9551		2.8539	2.8539	4.3526	4.3526
H9	2.2715	2.2715	1.0804	3.1924	2.2896	3.2934	2.8539	2.8539		4.2023	2.7310	4.3302
H10	2.2715	2.2715	3.1924	1.0804	3.2934	2.2896	2.8539	2.8539	4.2023		4.3302	2.7310
H11	3.4535	3.4535	2.3055	3.3295	1.0780	2.1785	4.3526	4.3526	2.7310	4.3302		2.6871
H12	3.4535	3.4535	3.3295	2.3055	2.1785	1.0780	4.3526	4.3526	4.3302	2.7310	2.6871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.805	C1	C2	C4	61.805
C1	C2	H8	134.554	C1	C3	C2	56.390
C1	C3	C5	108.698	C1	C3	H9	120.352
C1	C4	C2	56.390	C1	C4	C6	108.698
C1	C4	H10	120.352	C2	C1	C3	61.805
C2	C1	C4	61.805	C2	C1	H7	134.554
C2	C3	C5	108.698	C2	C3	H9	120.352
C2	C4	C6	108.698	C2	C4	H10	120.352
C3	C1	C4	89.478	C3	C1	H7	135.189
C3	C2	C4	89.478	C3	C2	H8	135.189
C3	C5	C6	105.669	C3	C5	H11	125.445
C4	C1	H7	135.189	C4	C2	H8	135.189
C4	C6	C5	105.669	C4	C6	H12	125.445
C5	C3	H9	123.686	C5	C6	H12	128.886
C6	C4	H10	123.686	C6	C5	H11	128.886

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/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	-0.771
2	C	-0.771
3	C	-0.058
4	C	-0.058
5	C	-0.629
6	C	-0.629
7	H	0.496
8	H	0.496
9	H	0.566
10	H	0.566
11	H	0.397
12	H	0.397

<r²>	111.129
(<r²>)^1/2	10.542

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)