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	hartrees
Energy at 0K	-230.579115
Energy at 298.15K	-230.585623
HF Energy	-230.579115
Nuclear repulsion energy	213.018480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3190	0.88
2	A₁	3300	3179	10.02
3	A₁	3259	3140	1.32
4	A₁	1641	1581	1.85
5	A₁	1375	1325	0.79
6	A₁	1186	1143	2.04
7	A₁	1143	1101	4.93
8	A₁	1015	978	0.55
9	A₁	923	889	1.01
10	A₁	818	788	13.35
11	A₁	738	711	0.50
12	A₂	1153	1111	0.00
13	A₂	967	931	0.00
14	A₂	948	913	0.00
15	A₂	783	754	0.00
16	A₂	546	526	0.00
17	B₁	3284	3164	5.12
18	B₁	1140	1098	32.61
19	B₁	1042	1004	0.15
20	B₁	781	753	107.71
21	B₁	657	633	0.06
22	B₁	523	504	16.22
23	B₂	3274	3154	4.62
24	B₂	3259	3139	7.74
25	B₂	1356	1306	10.37
26	B₂	1287	1239	0.08
27	B₂	1210	1165	4.01
28	B₂	999	962	0.02
29	B₂	882	849	0.59
30	B₂	834	803	16.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	0.000	-1.019
C2	-0.736	0.000	-1.019
C3	0.000	1.085	-0.201
C4	0.000	-1.085	-0.201
C5	0.000	0.669	1.251
C6	0.000	-0.669	1.251
H7	1.523	0.000	-1.752
H8	-1.523	0.000	-1.752
H9	0.000	2.116	-0.526
H10	0.000	-2.116	-0.526
H11	0.000	1.347	2.091
H12	0.000	-1.347	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4730	1.5450	1.5450	2.4783	2.4783	1.0755	2.3756	2.2939	2.2939	3.4678	3.4678
C2	1.4730		1.5450	1.5450	2.4783	2.4783	2.3756	1.0755	2.2939	2.2939	3.4678	3.4678
C3	1.5450	1.5450		2.1690	1.5107	2.2767	2.4294	2.4294	1.0812	3.2168	2.3068	3.3416
C4	1.5450	1.5450	2.1690		2.2767	1.5107	2.4294	2.4294	3.2168	1.0812	3.3416	2.3068
C5	2.4783	2.4783	1.5107	2.2767		1.3376	3.4334	3.4334	2.2917	3.3034	1.0794	2.1840
C6	2.4783	2.4783	2.2767	1.5107	1.3376		3.4334	3.4334	3.3034	2.2917	2.1840	1.0794
H7	1.0755	2.3756	2.4294	2.4294	3.4334	3.4334		3.0459	2.8810	2.8810	4.3478	4.3478
H8	2.3756	1.0755	2.4294	2.4294	3.4334	3.4334	3.0459		2.8810	2.8810	4.3478	4.3478
H9	2.2939	2.2939	1.0812	3.2168	2.2917	3.3034	2.8810	2.8810		4.2316	2.7270	4.3405
H10	2.2939	2.2939	3.2168	1.0812	3.3034	2.2917	2.8810	2.8810	4.2316		4.3405	2.7270
H11	3.4678	3.4678	2.3068	3.3416	1.0794	2.1840	4.3478	4.3478	2.7270	4.3405		2.6948
H12	3.4678	3.4678	3.3416	2.3068	2.1840	1.0794	4.3478	4.3478	4.3405	2.7270	2.6948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.530	C1	C2	C4	61.530
C1	C2	H8	136.989	C1	C3	C2	56.940
C1	C3	C5	108.395	C1	C3	H9	120.704
C1	C4	C2	56.940	C1	C4	C6	108.395
C1	C4	H10	120.704	C2	C1	C3	61.530
C2	C1	C4	61.530	C2	C1	H7	136.989
C2	C3	C5	108.395	C2	C3	H9	120.704
C2	C4	C6	108.395	C2	C4	H10	120.704
C3	C1	C4	89.169	C3	C1	H7	135.197
C3	C2	C4	89.169	C3	C2	H8	135.197
C3	C5	C6	105.973	C3	C5	H11	125.072
C4	C1	H7	135.197	C4	C2	H8	135.197
C4	C6	C5	105.973	C4	C6	H12	125.072
C5	C3	H9	123.452	C5	C6	H12	128.955
C6	C4	H10	123.452	C6	C5	H11	128.955

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HSEh1PBE/3-21G

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	-0.182
2	C	-0.182
3	C	-0.317
4	C	-0.317
5	C	-0.122
6	C	-0.122
7	H	0.196
8	H	0.196
9	H	0.216
10	H	0.216
11	H	0.209
12	H	0.209

<r²>	111.650
(<r²>)^1/2	10.566

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)