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	hartrees
Energy at 0K	-231.875097
Energy at 298.15K	-231.881472
HF Energy	-231.609322
Nuclear repulsion energy	213.307288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3135	7.12
2	A₁	3242	3105	8.45
3	A₁	3214	3078	0.74
4	A₁	1615	1547	3.77
5	A₁	1413	1353	0.16
6	A₁	1192	1141	2.16
7	A₁	1108	1062	2.24
8	A₁	986	945	0.27
9	A₁	913	874	0.02
10	A₁	762	730	2.23
11	A₁	679	650	6.29
12	A₂	1112	1065	0.00
13	A₂	910	871	0.00
14	A₂	885	847	0.00
15	A₂	779	746	0.00
16	A₂	542	519	0.00
17	B₁	3223	3086	9.99
18	B₁	1120	1073	21.23
19	B₁	993	951	0.11
20	B₁	759	726	83.49
21	B₁	633	606	0.00
22	B₁	513	491	8.92
23	B₂	3248	3111	4.75
24	B₂	3216	3080	22.78
25	B₂	1342	1285	4.48
26	B₂	1268	1215	3.53
27	B₂	1212	1161	1.58
28	B₂	983	941	0.32
29	B₂	861	824	4.38
30	B₂	822	787	10.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.012
C2	-0.729	0.000	-1.012
C3	0.000	1.078	-0.202
C4	0.000	-1.078	-0.202
C5	0.000	0.674	1.254
C6	0.000	-0.674	1.254
H7	1.487	0.000	-1.795
H8	-1.487	0.000	-1.795
H9	0.000	2.115	-0.543
H10	0.000	-2.115	-0.543
H11	0.000	1.356	2.102
H12	0.000	-1.356	2.102

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4586	1.5326	1.5326	2.4736	2.4736	1.0895	2.3504	2.2853	2.2853	3.4737	3.4737
C2	1.4586		1.5326	1.5326	2.4736	2.4736	2.3504	1.0895	2.2853	2.2853	3.4737	3.4737
C3	1.5326	1.5326		2.1556	1.5110	2.2777	2.4308	2.4308	1.0914	3.2105	2.3210	3.3515
C4	1.5326	1.5326	2.1556		2.2777	1.5110	2.4308	2.4308	3.2105	1.0914	3.3515	2.3210
C5	2.4736	2.4736	1.5110	2.2777		1.3475	3.4582	3.4582	2.3034	3.3173	1.0885	2.1998
C6	2.4736	2.4736	2.2777	1.5110	1.3475		3.4582	3.4582	3.3173	2.3034	2.1998	1.0885
H7	1.0895	2.3504	2.4308	2.4308	3.4582	3.4582		2.9737	2.8720	2.8720	4.3858	4.3858
H8	2.3504	1.0895	2.4308	2.4308	3.4582	3.4582	2.9737		2.8720	2.8720	4.3858	4.3858
H9	2.2853	2.2853	1.0914	3.2105	2.3034	3.3173	2.8720	2.8720		4.2291	2.7520	4.3637
H10	2.2853	2.2853	3.2105	1.0914	3.3173	2.3034	2.8720	2.8720	4.2291		4.3637	2.7520
H11	3.4737	3.4737	2.3210	3.3515	1.0885	2.1998	4.3858	4.3858	2.7520	4.3637		2.7119
H12	3.4737	3.4737	3.3515	2.3210	2.1998	1.0885	4.3858	4.3858	4.3637	2.7520	2.7119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.585	C1	C2	C4	61.585
C1	C2	H8	134.053	C1	C3	C2	56.830
C1	C3	C5	108.723	C1	C3	H9	120.191
C1	C4	C2	56.830	C1	C4	C6	108.723
C1	C4	H10	120.191	C2	C1	C3	61.585
C2	C1	C4	61.585	C2	C1	H7	134.053
C2	C3	C5	108.723	C2	C3	H9	120.191
C2	C4	C6	108.723	C2	C4	H10	120.191
C3	C1	C4	89.372	C3	C1	H7	135.277
C3	C2	C4	89.372	C3	C2	H8	135.277
C3	C5	C6	105.509	C3	C5	H11	125.683
C4	C1	H7	135.277	C4	C2	H8	135.277
C4	C6	C5	105.509	C4	C6	H12	125.683
C5	C3	H9	123.721	C5	C6	H12	128.808
C6	C4	H10	123.721	C6	C5	H11	128.808

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP/cc-pVDZ

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	0.008
2	C	0.008
3	C	-0.019
4	C	-0.019
5	C	0.035
6	C	0.035
7	H	-0.002
8	H	-0.002
9	H	-0.010
10	H	-0.010
11	H	-0.013
12	H	-0.013

<r²>	111.986
(<r²>)^1/2	10.582

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)