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	hartrees
Energy at 0K	-231.901048
Energy at 298.15K	-231.907302
HF Energy	-231.901048
Nuclear repulsion energy	213.759830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3153	6.32
2	A₁	3137	3116	13.32
3	A₁	3116	3096	0.02
4	A₁	1567	1557	8.25
5	A₁	1369	1360	0.09
6	A₁	1165	1157	3.90
7	A₁	1080	1073	2.58
8	A₁	963	957	0.31
9	A₁	887	881	0.14
10	A₁	745	740	2.31
11	A₁	667	663	6.37
12	A₂	1078	1071	0.00
13	A₂	884	878	0.00
14	A₂	866	861	0.00
15	A₂	752	747	0.00
16	A₂	531	528	0.00
17	B₁	3115	3095	16.59
18	B₁	1078	1071	29.60
19	B₁	961	955	0.00
20	B₁	740	736	87.77
21	B₁	616	612	2.36
22	B₁	496	493	13.26
23	B₂	3150	3129	6.15
24	B₂	3120	3100	22.16
25	B₂	1293	1284	6.01
26	B₂	1224	1216	2.77
27	B₂	1169	1161	3.42
28	B₂	959	953	0.42
29	B₂	840	835	4.41
30	B₂	801	796	11.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.011
C2	-0.726	0.000	-1.011
C3	0.000	1.076	-0.201
C4	0.000	-1.076	-0.201
C5	0.000	0.672	1.251
C6	0.000	-0.672	1.251
H7	1.485	0.000	-1.790
H8	-1.485	0.000	-1.790
H9	0.000	2.111	-0.542
H10	0.000	-2.111	-0.542
H11	0.000	1.354	2.097
H12	0.000	-1.354	2.097

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4511	1.5304	1.5304	2.4694	2.4694	1.0878	2.3437	2.2807	2.2807	3.4675	3.4675
C2	1.4511		1.5304	1.5304	2.4694	2.4694	2.3437	1.0878	2.2807	2.2807	3.4675	3.4675
C3	1.5304	1.5304		2.1527	1.5075	2.2725	2.4270	2.4270	1.0893	3.2053	2.3147	3.3446
C4	1.5304	1.5304	2.1527		2.2725	1.5075	2.4270	2.4270	3.2053	1.0893	3.3446	2.3147
C5	2.4694	2.4694	1.5075	2.2725		1.3433	3.4508	3.4508	2.2997	3.3105	1.0867	2.1951
C6	2.4694	2.4694	2.2725	1.5075	1.3433		3.4508	3.4508	3.3105	2.2997	2.1951	1.0867
H7	1.0878	2.3437	2.4270	2.4270	3.4508	3.4508		2.9699	2.8666	2.8666	4.3762	4.3762
H8	2.3437	1.0878	2.4270	2.4270	3.4508	3.4508	2.9699		2.8666	2.8666	4.3762	4.3762
H9	2.2807	2.2807	1.0893	3.2053	2.2997	3.3105	2.8666	2.8666		4.2214	2.7460	4.3556
H10	2.2807	2.2807	3.2053	1.0893	3.3105	2.2997	2.8666	2.8666	4.2214		4.3556	2.7460
H11	3.4675	3.4675	2.3147	3.3446	1.0867	2.1951	4.3762	4.3762	2.7460	4.3556		2.7077
H12	3.4675	3.4675	3.3446	2.3147	2.1951	1.0867	4.3762	4.3762	4.3556	2.7460	2.7077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.700	C1	C2	C4	61.700
C1	C2	H8	134.273	C1	C3	C2	56.601
C1	C3	C5	108.753	C1	C3	H9	120.110
C1	C4	C2	56.601	C1	C4	C6	108.753
C1	C4	H10	120.110	C2	C1	C3	61.700
C2	C1	C4	61.700	C2	C1	H7	134.273
C2	C3	C5	108.753	C2	C3	H9	120.110
C2	C4	C6	108.753	C2	C4	H10	120.110
C3	C1	C4	89.384	C3	C1	H7	135.255
C3	C2	C4	89.384	C3	C2	H8	135.255
C3	C5	C6	105.571	C3	C5	H11	125.543
C4	C1	H7	135.255	C4	C2	H8	135.255
C4	C6	C5	105.571	C4	C6	H12	125.543
C5	C3	H9	123.851	C5	C6	H12	128.886
C6	C4	H10	123.851	C6	C5	H11	128.886

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.676
2	C	-0.676
3	C	-0.059
4	C	-0.059
5	C	-0.663
6	C	-0.663
7	H	0.461
8	H	0.461
9	H	0.525
10	H	0.525
11	H	0.412
12	H	0.412

<r²>	111.791
(<r²>)^1/2	10.573

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)