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	hartrees
Energy at 0K	-231.961062
Energy at 298.15K	-231.967308
HF Energy	-231.961062
Nuclear repulsion energy	213.510609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3139	15.83
2	A₁	3164	3102	27.72
3	A₁	3144	3083	0.12
4	A₁	1595	1563	4.15
5	A₁	1401	1373	0.16
6	A₁	1194	1170	1.24
7	A₁	1102	1081	1.37
8	A₁	974	955	0.30
9	A₁	898	881	0.00
10	A₁	759	744	1.13
11	A₁	673	660	6.65
12	A₂	1098	1076	0.00
13	A₂	886	869	0.00
14	A₂	844	827	0.00
15	A₂	773	758	0.00
16	A₂	532	522	0.00
17	B₁	3141	3080	31.50
18	B₁	1108	1087	22.27
19	B₁	975	956	0.02
20	B₁	751	736	75.02
21	B₁	613	601	0.52
22	B₁	504	495	11.20
23	B₂	3177	3115	15.74
24	B₂	3149	3088	36.88
25	B₂	1323	1297	4.10
26	B₂	1255	1231	2.25
27	B₂	1200	1176	2.16
28	B₂	970	951	0.08
29	B₂	849	833	2.43
30	B₂	813	797	11.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.013
C2	-0.724	0.000	-1.013
C3	0.000	1.076	-0.203
C4	0.000	-1.076	-0.203
C5	0.000	0.673	1.256
C6	0.000	-0.673	1.256
H7	1.484	0.000	-1.793
H8	-1.484	0.000	-1.793
H9	0.000	2.111	-0.546
H10	0.000	-2.111	-0.546
H11	0.000	1.359	2.100
H12	0.000	-1.359	2.100

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4489	1.5290	1.5290	2.4758	2.4758	1.0888	2.3421	2.2800	2.2800	3.4733	3.4733
C2	1.4489		1.5290	1.5290	2.4758	2.4758	2.3421	1.0888	2.2800	2.2800	3.4733	3.4733
C3	1.5290	1.5290		2.1514	1.5141	2.2782	2.4264	2.4264	1.0900	3.2046	2.3207	3.3516
C4	1.5290	1.5290	2.1514		2.2782	1.5141	2.4264	2.4264	3.2046	1.0900	3.3516	2.3207
C5	2.4758	2.4758	1.5141	2.2782		1.3469	3.4579	3.4579	2.3049	3.3163	1.0871	2.2006
C6	2.4758	2.4758	2.2782	1.5141	1.3469		3.4579	3.4579	3.3163	2.3049	2.2006	1.0871
H7	1.0888	2.3421	2.4264	2.4264	3.4579	3.4579		2.9676	2.8660	2.8660	4.3827	4.3827
H8	2.3421	1.0888	2.4264	2.4264	3.4579	3.4579	2.9676		2.8660	2.8660	4.3827	4.3827
H9	2.2800	2.2800	1.0900	3.2046	2.3049	3.3163	2.8660	2.8660		4.2212	2.7502	4.3632
H10	2.2800	2.2800	3.2046	1.0900	3.3163	2.3049	2.8660	2.8660	4.2212		4.3632	2.7502
H11	3.4733	3.4733	2.3207	3.3516	1.0871	2.2006	4.3827	4.3827	2.7502	4.3632		2.7181
H12	3.4733	3.4733	3.3516	2.3207	2.2006	1.0871	4.3827	4.3827	4.3632	2.7502	2.7181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.719	C1	C2	C4	61.719
C1	C2	H8	134.222	C1	C3	C2	56.563
C1	C3	C5	108.891	C1	C3	H9	120.108
C1	C4	C2	56.563	C1	C4	C6	108.891
C1	C4	H10	120.108	C2	C1	C3	61.719
C2	C1	C4	61.719	C2	C1	H7	134.222
C2	C3	C5	108.891	C2	C3	H9	120.108
C2	C4	C6	108.891	C2	C4	H10	120.108
C3	C1	C4	89.418	C3	C1	H7	135.240
C3	C2	C4	89.418	C3	C2	H8	135.240
C3	C5	C6	105.407	C3	C5	H11	125.492
C4	C1	H7	135.240	C4	C2	H8	135.240
C4	C6	C5	105.407	C4	C6	H12	125.492
C5	C3	H9	123.705	C5	C6	H12	129.101
C6	C4	H10	123.705	C6	C5	H11	129.101

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B97D3/6-31G*

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	-0.108
2	C	-0.108
3	C	-0.208
4	C	-0.208
5	C	-0.095
6	C	-0.095
7	H	0.142
8	H	0.142
9	H	0.138
10	H	0.138
11	H	0.130
12	H	0.130

<r²>	111.320
(<r²>)^1/2	10.551

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)