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	hartrees
Energy at 0K	-232.139353
Energy at 298.15K	-232.145731
HF Energy	-232.139353
Nuclear repulsion energy	213.800281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3133	8.06
2	A₁	3222	3101	12.61
3	A₁	3195	3076	0.71
4	A₁	1618	1558	9.09
5	A₁	1414	1361	0.08
6	A₁	1201	1156	3.66
7	A₁	1118	1076	3.30
8	A₁	990	953	0.39
9	A₁	904	870	0.31
10	A₁	768	740	4.37
11	A₁	696	670	5.64
12	A₂	1126	1084	0.00
13	A₂	920	886	0.00
14	A₂	899	865	0.00
15	A₂	770	741	0.00
16	A₂	542	522	0.00
17	B₁	3202	3083	17.46
18	B₁	1121	1079	29.20
19	B₁	1005	968	0.10
20	B₁	761	733	104.35
21	B₁	636	612	1.36
22	B₁	511	492	15.60
23	B₂	3231	3110	6.90
24	B₂	3198	3079	27.46
25	B₂	1344	1294	5.39
26	B₂	1277	1229	2.53
27	B₂	1213	1167	3.12
28	B₂	989	952	0.17
29	B₂	862	830	4.71
30	B₂	824	794	11.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.013
C2	-0.725	0.000	-1.013
C3	0.000	1.076	-0.202
C4	0.000	-1.076	-0.202
C5	0.000	0.671	1.253
C6	0.000	-0.671	1.253
H7	1.483	0.000	-1.786
H8	-1.483	0.000	-1.786
H9	0.000	2.109	-0.538
H10	0.000	-2.109	-0.538
H11	0.000	1.351	2.096
H12	0.000	-1.351	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4494	1.5298	1.5298	2.4719	2.4719	1.0835	2.3397	2.2798	2.2798	3.4660	3.4660
C2	1.4494		1.5298	1.5298	2.4719	2.4719	2.3397	1.0835	2.2798	2.2798	3.4660	3.4660
C3	1.5298	1.5298		2.1528	1.5111	2.2746	2.4222	2.4222	1.0856	3.2028	2.3145	3.3430
C4	1.5298	1.5298	2.1528		2.2746	1.5111	2.4222	2.4222	3.2028	1.0856	3.3430	2.3145
C5	2.4719	2.4719	1.5111	2.2746		1.3426	3.4480	3.4480	2.2968	3.3072	1.0826	2.1911
C6	2.4719	2.4719	2.2746	1.5111	1.3426		3.4480	3.4480	3.3072	2.2968	2.1911	1.0826
H7	1.0835	2.3397	2.4222	2.4222	3.4480	3.4480		2.9669	2.8644	2.8644	4.3697	4.3697
H8	2.3397	1.0835	2.4222	2.4222	3.4480	3.4480	2.9669		2.8644	2.8644	4.3697	4.3697
H9	2.2798	2.2798	1.0856	3.2028	2.2968	3.3072	2.8644	2.8644		4.2175	2.7404	4.3485
H10	2.2798	2.2798	3.2028	1.0856	3.3072	2.2968	2.8644	2.8644	4.2175		4.3485	2.7404
H11	3.4660	3.4660	2.3145	3.3430	1.0826	2.1911	4.3697	4.3697	2.7404	4.3485		2.7029
H12	3.4660	3.4660	3.3430	2.3145	2.1911	1.0826	4.3697	4.3697	4.3485	2.7404	2.7029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.724	C1	C2	C4	61.724
C1	C2	H8	134.454	C1	C3	C2	56.553
C1	C3	C5	108.761	C1	C3	H9	120.359
C1	C4	C2	56.553	C1	C4	C6	108.761
C1	C4	H10	120.359	C2	C1	C3	61.724
C2	C1	C4	61.724	C2	C1	H7	134.454
C2	C3	C5	108.761	C2	C3	H9	120.359
C2	C4	C6	108.761	C2	C4	H10	120.359
C3	C1	C4	89.437	C3	C1	H7	135.220
C3	C2	C4	89.437	C3	C2	H8	135.220
C3	C5	C6	105.550	C3	C5	H11	125.532
C4	C1	H7	135.220	C4	C2	H8	135.220
C4	C6	C5	105.550	C4	C6	H12	125.532
C5	C3	H9	123.558	C5	C6	H12	128.919
C6	C4	H10	123.558	C6	C5	H11	128.919

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYPultrafine/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	-0.075
2	C	-0.075
3	C	-0.190
4	C	-0.190
5	C	-0.112
6	C	-0.112
7	H	0.127
8	H	0.127
9	H	0.124
10	H	0.124
11	H	0.125
12	H	0.125

<r²>	111.812
(<r²>)^1/2	10.574

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)