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	hartrees
Energy at 0K	-232.145369
Energy at 298.15K	-232.151720
HF Energy	-232.145369
Nuclear repulsion energy	213.429024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3150	6.33
2	A₁	3215	3120	11.98
3	A₁	3191	3096	0.38
4	A₁	1610	1563	9.23
5	A₁	1404	1363	0.20
6	A₁	1188	1153	4.07
7	A₁	1106	1073	2.45
8	A₁	982	953	0.18
9	A₁	900	873	0.27
10	A₁	761	738	3.07
11	A₁	690	670	5.22
12	A₂	1111	1079	0.00
13	A₂	902	875	0.00
14	A₂	877	851	0.00
15	A₂	762	739	0.00
16	A₂	538	522	0.00
17	B₁	3196	3101	14.68
18	B₁	1110	1077	28.47
19	B₁	988	958	0.00
20	B₁	746	724	95.28
21	B₁	623	604	1.09
22	B₁	503	488	13.99
23	B₂	3221	3126	6.53
24	B₂	3194	3099	23.87
25	B₂	1329	1290	5.49
26	B₂	1261	1224	3.00
27	B₂	1201	1165	2.82
28	B₂	979	950	0.48
29	B₂	857	832	3.90
30	B₂	819	795	11.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	0.000	-1.013
C2	-0.727	0.000	-1.013
C3	0.000	1.079	-0.202
C4	0.000	-1.079	-0.202
C5	0.000	0.672	1.254
C6	0.000	-0.672	1.254
H7	1.484	0.000	-1.793
H8	-1.484	0.000	-1.793
H9	0.000	2.115	-0.540
H10	0.000	-2.115	-0.540
H11	0.000	1.353	2.101
H12	0.000	-1.353	2.101

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4530	1.5330	1.5330	2.4733	2.4733	1.0875	2.3444	2.2858	2.2858	3.4721	3.4721
C2	1.4530		1.5330	1.5330	2.4733	2.4733	2.3444	1.0875	2.2858	2.2858	3.4721	3.4721
C3	1.5330	1.5330		2.1584	1.5116	2.2772	2.4288	2.4288	1.0894	3.2120	2.3194	3.3495
C4	1.5330	1.5330	2.1584		2.2772	1.5116	2.4288	2.4288	3.2120	1.0894	3.3495	2.3194
C5	2.4733	2.4733	1.5116	2.2772		1.3440	3.4550	3.4550	2.3019	3.3141	1.0871	2.1949
C6	2.4733	2.4733	2.2772	1.5116	1.3440		3.4550	3.4550	3.3141	2.3019	2.1949	1.0871
H7	1.0875	2.3444	2.4288	2.4288	3.4550	3.4550		2.9685	2.8717	2.8717	4.3816	4.3816
H8	2.3444	1.0875	2.4288	2.4288	3.4550	3.4550	2.9685		2.8717	2.8717	4.3816	4.3816
H9	2.2858	2.2858	1.0894	3.2120	2.3019	3.3141	2.8717	2.8717		4.2299	2.7488	4.3588
H10	2.2858	2.2858	3.2120	1.0894	3.3141	2.3019	2.8717	2.8717	4.2299		4.3588	2.7488
H11	3.4721	3.4721	2.3194	3.3495	1.0871	2.1949	4.3816	4.3816	2.7488	4.3588		2.7054
H12	3.4721	3.4721	3.3495	2.3194	2.1949	1.0871	4.3816	4.3816	4.3588	2.7488	2.7054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.711	C1	C2	C4	61.711
C1	C2	H8	134.168	C1	C3	C2	56.577
C1	C3	C5	108.650	C1	C3	H9	120.353
C1	C4	C2	56.577	C1	C4	C6	108.650
C1	C4	H10	120.353	C2	C1	C3	61.711
C2	C1	C4	61.711	C2	C1	H7	134.168
C2	C3	C5	108.650	C2	C3	H9	120.353
C2	C4	C6	108.650	C2	C4	H10	120.353
C3	C1	C4	89.494	C3	C1	H7	135.206
C3	C2	C4	89.494	C3	C2	H8	135.206
C3	C5	C6	105.628	C3	C5	H11	125.601
C4	C1	H7	135.206	C4	C2	H8	135.206
C4	C6	C5	105.628	C4	C6	H12	125.601
C5	C3	H9	123.687	C5	C6	H12	128.770
C6	C4	H10	123.687	C6	C5	H11	128.770

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYPultrafine/aug-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	0.691
2	C	0.691
3	C	0.928
4	C	0.928
5	C	0.393
6	C	0.393
7	H	-0.682
8	H	-0.682
9	H	-0.730
10	H	-0.730
11	H	-0.600
12	H	-0.600

<r²>	112.162
(<r²>)^1/2	10.591

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)