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	hartrees
Energy at 0K	-231.881640
Energy at 298.15K	-231.888046
HF Energy	-231.611957
Nuclear repulsion energy	214.083169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3133	7.64
2	A₁	3263	3108	9.21
3	A₁	3232	3078	1.24
4	A₁	1612	1535	8.35
5	A₁	1423	1355	0.07
6	A₁	1208	1151	3.56
7	A₁	1126	1072	3.46
8	A₁	1000	952	0.41
9	A₁	914	870	0.38
10	A₁	775	738	4.50
11	A₁	693	660	5.43
12	A₂	1140	1085	0.00
13	A₂	925	881	0.00
14	A₂	890	848	0.00
15	A₂	780	743	0.00
16	A₂	545	519	0.00
17	B₁	3245	3090	13.45
18	B₁	1132	1079	29.14
19	B₁	1012	964	0.02
20	B₁	765	728	106.48
21	B₁	634	604	2.54
22	B₁	515	490	17.14
23	B₂	3266	3110	5.94
24	B₂	3233	3079	24.66
25	B₂	1359	1295	5.33
26	B₂	1289	1228	2.72
27	B₂	1230	1172	2.77
28	B₂	1003	956	0.17
29	B₂	872	830	5.61
30	B₂	830	791	9.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.009
C2	-0.726	0.000	-1.009
C3	0.000	1.075	-0.203
C4	0.000	-1.075	-0.203
C5	0.000	0.673	1.251
C6	0.000	-0.673	1.251
H7	1.478	0.000	-1.785
H8	-1.478	0.000	-1.785
H9	0.000	2.104	-0.540
H10	0.000	-2.104	-0.540
H11	0.000	1.351	2.091
H12	0.000	-1.351	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4517	1.5270	1.5270	2.4668	2.4668	1.0806	2.3367	2.2749	2.2749	3.4590	3.4590
C2	1.4517		1.5270	1.5270	2.4668	2.4668	2.3367	1.0806	2.2749	2.2749	3.4590	3.4590
C3	1.5270	1.5270		2.1494	1.5079	2.2728	2.4171	2.4171	1.0833	3.1968	2.3108	3.3388
C4	1.5270	1.5270	2.1494		2.2728	1.5079	2.4171	2.4171	3.1968	1.0833	3.3388	2.3108
C5	2.4668	2.4668	1.5079	2.2728		1.3454	3.4424	3.4424	2.2923	3.3041	1.0804	2.1915
C6	2.4668	2.4668	2.2728	1.5079	1.3454		3.4424	3.4424	3.3041	2.2923	2.1915	1.0804
H7	1.0806	2.3367	2.4171	2.4171	3.4424	3.4424		2.9567	2.8571	2.8571	4.3628	4.3628
H8	2.3367	1.0806	2.4171	2.4171	3.4424	3.4424	2.9567		2.8571	2.8571	4.3628	4.3628
H9	2.2749	2.2749	1.0833	3.1968	2.2923	3.3041	2.8571	2.8571		4.2086	2.7369	4.3431
H10	2.2749	2.2749	3.1968	1.0833	3.3041	2.2923	2.8571	2.8571	4.2086		4.3431	2.7369
H11	3.4590	3.4590	2.3108	3.3388	1.0804	2.1915	4.3628	4.3628	2.7369	4.3431		2.7021
H12	3.4590	3.4590	3.3388	2.3108	2.1915	1.0804	4.3628	4.3628	4.3431	2.7369	2.7021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.618	C1	C2	C4	61.618
C1	C2	H8	134.136	C1	C3	C2	56.763
C1	C3	C5	108.736	C1	C3	H9	120.310
C1	C4	C2	56.763	C1	C4	C6	108.736
C1	C4	H10	120.310	C2	C1	C3	61.618
C2	C1	C4	61.618	C2	C1	H7	134.136
C2	C3	C5	108.736	C2	C3	H9	120.310
C2	C4	C6	108.736	C2	C4	H10	120.310
C3	C1	C4	89.464	C3	C1	H7	135.228
C3	C2	C4	89.464	C3	C2	H8	135.228
C3	C5	C6	105.462	C3	C5	H11	125.645
C4	C1	H7	135.228	C4	C2	H8	135.228
C4	C6	C5	105.462	C4	C6	H12	125.645
C5	C3	H9	123.584	C5	C6	H12	128.893
C6	C4	H10	123.584	C6	C5	H11	128.893

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP/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	-0.079
2	C	-0.079
3	C	-0.220
4	C	-0.220
5	C	-0.115
6	C	-0.115
7	H	0.140
8	H	0.140
9	H	0.135
10	H	0.135
11	H	0.138
12	H	0.138

<r²>	111.630
(<r²>)^1/2	10.566

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)