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	hartrees
Energy at 0K	-230.534436
Energy at 298.15K	-230.540700
HF Energy	-230.534436
Nuclear repulsion energy	211.234841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3180	0.47
2	A₁	3199	3170	16.69
3	A₁	3165	3136	0.64
4	A₁	1568	1554	1.95
5	A₁	1320	1308	0.54
6	A₁	1143	1133	1.65
7	A₁	1100	1090	4.84
8	A₁	979	970	0.40
9	A₁	879	871	1.00
10	A₁	778	771	12.10
11	A₁	700	694	0.86
12	A₂	1099	1089	0.00
13	A₂	910	901	0.00
14	A₂	889	881	0.00
15	A₂	732	725	0.00
16	A₂	522	517	0.00
17	B₁	3176	3147	9.75
18	B₁	1086	1076	32.77
19	B₁	987	978	0.61
20	B₁	737	730	92.78
21	B₁	610	604	0.00
22	B₁	502	497	16.16
23	B₂	3180	3151	7.88
24	B₂	3166	3137	8.04
25	B₂	1305	1293	9.32
26	B₂	1236	1225	0.05
27	B₂	1157	1147	4.30
28	B₂	960	951	0.00
29	B₂	851	843	0.55
30	B₂	802	795	14.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-1.027
C2	-0.744	0.000	-1.027
C3	0.000	1.094	-0.201
C4	0.000	-1.094	-0.201
C5	0.000	0.675	1.260
C6	0.000	-0.675	1.260
H7	1.534	0.000	-1.770
H8	-1.534	0.000	-1.770
H9	0.000	2.132	-0.532
H10	0.000	-2.132	-0.532
H11	0.000	1.359	2.106
H12	0.000	-1.359	2.106

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4876	1.5597	1.5597	2.4981	2.4981	1.0849	2.3963	2.3119	2.3119	3.4954	3.4954
C2	1.4876		1.5597	1.5597	2.4981	2.4981	2.3963	1.0849	2.3119	2.3119	3.4954	3.4954
C3	1.5597	1.5597		2.1882	1.5200	2.2947	2.4522	2.4522	1.0897	3.2433	2.3225	3.3678
C4	1.5597	1.5597	2.1882		2.2947	1.5200	2.4522	2.4522	3.2433	1.0897	3.3678	2.3225
C5	2.4981	2.4981	1.5200	2.2947		1.3505	3.4631	3.4631	2.3098	3.3308	1.0879	2.2033
C6	2.4981	2.4981	2.2947	1.5200	1.3505		3.4631	3.4631	3.3308	2.3098	2.2033	1.0879
H7	1.0849	2.3963	2.4522	2.4522	3.4631	3.4631		3.0687	2.9040	2.9040	4.3850	4.3850
H8	2.3963	1.0849	2.4522	2.4522	3.4631	3.4631	3.0687		2.9040	2.9040	4.3850	4.3850
H9	2.3119	2.3119	1.0897	3.2433	2.3098	3.3308	2.9040	2.9040		4.2645	2.7493	4.3762
H10	2.3119	2.3119	3.2433	1.0897	3.3308	2.3098	2.9040	2.9040	4.2645		4.3762	2.7493
H11	3.4954	3.4954	2.3225	3.3678	1.0879	2.2033	4.3850	4.3850	2.7493	4.3762		2.7183
H12	3.4954	3.4954	3.3678	2.3225	2.2033	1.0879	4.3850	4.3850	4.3762	2.7493	2.7183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.517	C1	C2	C4	61.517
C1	C2	H8	136.771	C1	C3	C2	56.966
C1	C3	C5	108.410	C1	C3	H9	120.490
C1	C4	C2	56.966	C1	C4	C6	108.410
C1	C4	H10	120.490	C2	C1	C3	61.517
C2	C1	C4	61.517	C2	C1	H7	136.771
C2	C3	C5	108.410	C2	C3	H9	120.490
C2	C4	C6	108.410	C2	C4	H10	120.490
C3	C1	C4	89.093	C3	C1	H7	135.252
C3	C2	C4	89.093	C3	C2	H8	135.252
C3	C5	C6	105.994	C3	C5	H11	125.059
C4	C1	H7	135.252	C4	C2	H8	135.252
C4	C6	C5	105.994	C4	C6	H12	125.059
C5	C3	H9	123.684	C5	C6	H12	128.947
C6	C4	H10	123.684	C6	C5	H11	128.947

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBEultrafine/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	-0.163
2	C	-0.163
3	C	-0.291
4	C	-0.291
5	C	-0.104
6	C	-0.104
7	H	0.175
8	H	0.175
9	H	0.196
10	H	0.196
11	H	0.186
12	H	0.186

<r²>	113.191
(<r²>)^1/2	10.639

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)