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	hartrees
Energy at 0K	-231.905221
Energy at 298.15K	-231.911579
HF Energy	-231.635396
Nuclear repulsion energy	214.092091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3262	10.83
2	A₁	3236	3236	15.86
3	A₁	3208	3208	0.84
4	A₁	1610	1610	3.33
5	A₁	1415	1415	0.02
6	A₁	1202	1202	2.63
7	A₁	1121	1121	3.06
8	A₁	997	997	0.18
9	A₁	907	907	0.07
10	A₁	767	767	2.85
11	A₁	676	676	7.64
12	A₂	1123	1123	0.00
13	A₂	910	910	0.00
14	A₂	865	865	0.00
15	A₂	778	778	0.00
16	A₂	545	545	0.00
17	B₁	3216	3216	17.10
18	B₁	1124	1124	28.44
19	B₁	994	994	0.01
20	B₁	757	757	100.52
21	B₁	620	620	0.42
22	B₁	513	513	14.73
23	B₂	3237	3237	10.59
24	B₂	3210	3210	28.87
25	B₂	1351	1351	5.98
26	B₂	1281	1281	2.74
27	B₂	1221	1221	2.43
28	B₂	994	994	0.17
29	B₂	867	867	4.50
30	B₂	830	830	10.93

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	0.670	1.251
C6	0.000	-0.670	1.251
H7	1.476	0.000	-1.788
H8	-1.476	0.000	-1.788
H9	0.000	2.104	-0.542
H10	0.000	-2.104	-0.542
H11	0.000	1.348	2.093
H12	0.000	-1.348	2.093

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4526	1.5277	1.5277	2.4665	2.4665	1.0812	2.3362	2.2746	2.2746	3.4593	3.4593
C2	1.4526		1.5277	1.5277	2.4665	2.4665	2.3362	1.0812	2.2746	2.2746	3.4593	3.4593
C3	1.5277	1.5277		2.1504	1.5087	2.2714	2.4184	2.4184	1.0834	3.1974	2.3117	3.3377
C4	1.5277	1.5277	2.1504		2.2714	1.5087	2.4184	2.4184	3.1974	1.0834	3.3377	2.3117
C5	2.4665	2.4665	1.5087	2.2714		1.3406	3.4442	3.4442	2.2954	3.3031	1.0808	2.1867
C6	2.4665	2.4665	2.2714	1.5087	1.3406		3.4442	3.4442	3.3031	2.2954	2.1867	1.0808
H7	1.0812	2.3362	2.4184	2.4184	3.4442	3.4442		2.9525	2.8566	2.8566	4.3655	4.3655
H8	2.3362	1.0812	2.4184	2.4184	3.4442	3.4442	2.9525		2.8566	2.8566	4.3655	4.3655
H9	2.2746	2.2746	1.0834	3.1974	2.2954	3.3031	2.8566	2.8566		4.2084	2.7411	4.3425
H10	2.2746	2.2746	3.1974	1.0834	3.3031	2.2954	2.8566	2.8566	4.2084		4.3425	2.7411
H11	3.4593	3.4593	2.3117	3.3377	1.0808	2.1867	4.3655	4.3655	2.7411	4.3425		2.6955
H12	3.4593	3.4593	3.3377	2.3117	2.1867	1.0808	4.3655	4.3655	4.3425	2.7411	2.6955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.613	C1	C2	C4	61.613
C1	C2	H8	133.914	C1	C3	C2	56.775
C1	C3	C5	108.640	C1	C3	H9	120.215
C1	C4	C2	56.775	C1	C4	C6	108.640
C1	C4	H10	120.215	C2	C1	C3	61.613
C2	C1	C4	61.613	C2	C1	H7	133.914
C2	C3	C5	108.640	C2	C3	H9	120.215
C2	C4	C6	108.640	C2	C4	H10	120.215
C3	C1	C4	89.464	C3	C1	H7	135.236
C3	C2	C4	89.464	C3	C2	H8	135.236
C3	C5	C6	105.567	C3	C5	H11	125.618
C4	C1	H7	135.236	C4	C2	H8	135.236
C4	C6	C5	105.567	C4	C6	H12	125.618
C5	C3	H9	123.804	C5	C6	H12	128.815
C6	C4	H10	123.804	C6	C5	H11	128.815

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP/6-311G*

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	-0.180
2	C	-0.180
3	C	-0.262
4	C	-0.262
5	C	-0.163
6	C	-0.163
7	H	0.198
8	H	0.198
9	H	0.209
10	H	0.209
11	H	0.199
12	H	0.199

<r²>	111.300
(<r²>)^1/2	10.550

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)