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	hartrees
Energy at 0K	-231.926174
Energy at 298.15K	-231.932649
HF Energy	-231.926174
Nuclear repulsion energy	215.320612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3135	5.69
2	A₁	3237	3110	8.07
3	A₁	3205	3080	0.85
4	A₁	1642	1578	5.42
5	A₁	1432	1376	0.08
6	A₁	1211	1163	3.51
7	A₁	1122	1078	2.45
8	A₁	998	959	0.33
9	A₁	933	897	0.06
10	A₁	777	747	2.65
11	A₁	702	675	7.04
12	A₂	1126	1082	0.00
13	A₂	929	893	0.00
14	A₂	905	869	0.00
15	A₂	806	775	0.00
16	A₂	551	529	0.00
17	B₁	3218	3092	10.59
18	B₁	1132	1088	25.87
19	B₁	1007	968	0.07
20	B₁	779	749	94.01
21	B₁	652	626	2.01
22	B₁	515	495	12.54
23	B₂	3237	3111	5.04
24	B₂	3207	3082	20.95
25	B₂	1347	1295	6.41
26	B₂	1281	1231	3.79
27	B₂	1224	1176	2.06
28	B₂	997	958	0.22
29	B₂	870	836	6.43
30	B₂	830	798	10.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.720	0.000	-1.004
C2	-0.720	0.000	-1.004
C3	0.000	1.067	-0.202
C4	0.000	-1.067	-0.202
C5	0.000	0.666	1.244
C6	0.000	-0.666	1.244
H7	1.476	0.000	-1.775
H8	-1.476	0.000	-1.775
H9	0.000	2.095	-0.540
H10	0.000	-2.095	-0.540
H11	0.000	1.343	2.085
H12	0.000	-1.343	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4397	1.5171	1.5171	2.4531	2.4531	1.0798	2.3272	2.2638	2.2638	3.4446	3.4446
C2	1.4397		1.5171	1.5171	2.4531	2.4531	2.3272	1.0798	2.2638	2.2638	3.4446	3.4446
C3	1.5171	1.5171		2.1348	1.5010	2.2571	2.4069	2.4069	1.0822	3.1808	2.3033	3.3226
C4	1.5171	1.5171	2.1348		2.2571	1.5010	2.4069	2.4069	3.1808	1.0822	3.3226	2.3033
C5	2.4531	2.4531	1.5010	2.2571		1.3311	3.4262	3.4262	2.2864	3.2873	1.0796	2.1774
C6	2.4531	2.4531	2.2571	1.5010	1.3311		3.4262	3.4262	3.2873	2.2864	2.1774	1.0796
H7	1.0798	2.3272	2.4069	2.4069	3.4262	3.4262		2.9519	2.8453	2.8453	4.3454	4.3454
H8	2.3272	1.0798	2.4069	2.4069	3.4262	3.4262	2.9519		2.8453	2.8453	4.3454	4.3454
H9	2.2638	2.2638	1.0822	3.1808	2.2864	3.2873	2.8453	2.8453		4.1909	2.7304	4.3258
H10	2.2638	2.2638	3.1808	1.0822	3.2873	2.2864	2.8453	2.8453	4.1909		4.3258	2.7304
H11	3.4446	3.4446	2.3033	3.3226	1.0796	2.1774	4.3454	4.3454	2.7304	4.3258		2.6860
H12	3.4446	3.4446	3.3226	2.3033	2.1774	1.0796	4.3454	4.3454	4.3258	2.7304	2.6860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.674	C1	C2	C4	61.674
C1	C2	H8	134.448	C1	C3	C2	56.652
C1	C3	C5	108.744	C1	C3	H9	120.212
C1	C4	C2	56.652	C1	C4	C6	108.744
C1	C4	H10	120.212	C2	C1	C3	61.674
C2	C1	C4	61.674	C2	C1	H7	134.448
C2	C3	C5	108.744	C2	C3	H9	120.212
C2	C4	C6	108.744	C2	C4	H10	120.212
C3	C1	C4	89.430	C3	C1	H7	135.227
C3	C2	C4	89.430	C3	C2	H8	135.227
C3	C5	C6	105.528	C3	C5	H11	125.605
C4	C1	H7	135.227	C4	C2	H8	135.227
C4	C6	C5	105.528	C4	C6	H12	125.605
C5	C3	H9	123.725	C5	C6	H12	128.867
C6	C4	H10	123.725	C6	C5	H11	128.867

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBE1PBE/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	-0.120
2	C	-0.120
3	C	-0.056
4	C	-0.056
5	C	-0.160
6	C	-0.160
7	H	0.118
8	H	0.118
9	H	0.095
10	H	0.095
11	H	0.123
12	H	0.123

<r²>	110.147
(<r²>)^1/2	10.495

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)