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	hartrees
Energy at 0K	-232.058599
Energy at 298.15K	-232.065012
HF Energy	-232.058599
Nuclear repulsion energy	214.341177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3139	7.27
2	A₁	3239	3110	10.45
3	A₁	3208	3080	0.90
4	A₁	1631	1566	8.25
5	A₁	1428	1371	0.05
6	A₁	1208	1160	3.75
7	A₁	1119	1074	3.47
8	A₁	996	956	0.50
9	A₁	924	887	0.19
10	A₁	772	742	3.54
11	A₁	697	669	6.62
12	A₂	1126	1081	0.00
13	A₂	922	885	0.00
14	A₂	900	864	0.00
15	A₂	795	763	0.00
16	A₂	545	523	0.00
17	B₁	3219	3091	15.29
18	B₁	1128	1083	28.58
19	B₁	1003	963	0.15
20	B₁	773	743	105.49
21	B₁	644	619	3.85
22	B₁	513	492	16.73
23	B₂	3244	3115	6.16
24	B₂	3211	3083	25.30
25	B₂	1347	1293	5.62
26	B₂	1281	1230	3.93
27	B₂	1222	1174	2.43
28	B₂	997	957	0.13
29	B₂	867	833	7.50
30	B₂	825	792	10.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.009
C2	-0.724	0.000	-1.009
C3	0.000	1.072	-0.203
C4	0.000	-1.072	-0.203
C5	0.000	0.670	1.250
C6	0.000	-0.670	1.250
H7	1.482	0.000	-1.782
H8	-1.482	0.000	-1.782
H9	0.000	2.104	-0.540
H10	0.000	-2.104	-0.540
H11	0.000	1.351	2.092
H12	0.000	-1.351	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4475	1.5238	1.5238	2.4645	2.4645	1.0835	2.3377	2.2737	2.2737	3.4589	3.4589
C2	1.4475		1.5238	1.5238	2.4645	2.4645	2.3377	1.0835	2.2737	2.2737	3.4589	3.4589
C3	1.5238	1.5238		2.1436	1.5069	2.2683	2.4168	2.4168	1.0860	3.1937	2.3118	3.3371
C4	1.5238	1.5238	2.1436		2.2683	1.5069	2.4168	2.4168	3.1937	1.0860	3.3371	2.3118
C5	2.4645	2.4645	1.5069	2.2683		1.3409	3.4409	3.4409	2.2934	3.3018	1.0829	2.1899
C6	2.4645	2.4645	2.2683	1.5069	1.3409		3.4409	3.4409	3.3018	2.2934	2.1899	1.0829
H7	1.0835	2.3377	2.4168	2.4168	3.4409	3.4409		2.9644	2.8576	2.8576	4.3628	4.3628
H8	2.3377	1.0835	2.4168	2.4168	3.4409	3.4409	2.9644		2.8576	2.8576	4.3628	4.3628
H9	2.2737	2.2737	1.0860	3.1937	2.2934	3.3018	2.8576	2.8576		4.2079	2.7381	4.3436
H10	2.2737	2.2737	3.1937	1.0860	3.3018	2.2934	2.8576	2.8576	4.2079		4.3436	2.7381
H11	3.4589	3.4589	2.3118	3.3371	1.0829	2.1899	4.3628	4.3628	2.7381	4.3436		2.7019
H12	3.4589	3.4589	3.3371	2.3118	2.1899	1.0829	4.3628	4.3628	4.3436	2.7381	2.7019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.644	C1	C2	C4	61.644
C1	C2	H8	134.430	C1	C3	C2	56.711
C1	C3	C5	108.809	C1	C3	H9	120.269
C1	C4	C2	56.711	C1	C4	C6	108.809
C1	C4	H10	120.269	C2	C1	C3	61.644
C2	C1	C4	61.644	C2	C1	H7	134.430
C2	C3	C5	108.809	C2	C3	H9	120.269
C2	C4	C6	108.809	C2	C4	H10	120.269
C3	C1	C4	89.397	C3	C1	H7	135.246
C3	C2	C4	89.397	C3	C2	H8	135.246
C3	C5	C6	105.447	C3	C5	H11	125.623
C4	C1	H7	135.246	C4	C2	H8	135.246
C4	C6	C5	105.447	C4	C6	H12	125.623
C5	C3	H9	123.563	C5	C6	H12	128.931
C6	C4	H10	123.563	C6	C5	H11	128.931

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3PW91/6-31+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	-0.126
2	C	-0.126
3	C	-0.168
4	C	-0.168
5	C	-0.151
6	C	-0.151
7	H	0.149
8	H	0.149
9	H	0.147
10	H	0.147
11	H	0.150
12	H	0.150

<r²>	111.045
(<r²>)^1/2	10.538

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)