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	hartrees
Energy at 0K	-232.031655
Energy at 298.15K
HF Energy	-232.031655
Nuclear repulsion energy	208.900852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3096	9.00
2	A₁	3125	2990	35.96
3	A₁	1656	1585	0.11
4	A₁	1198	1146	4.83
5	A₁	1049	1004	2.05
6	A₁	964	922	5.72
7	A₁	893	854	0.10
8	A₁	821	786	71.98
9	A₁	392	375	3.99
10	A₂	3202	3063	0.00
11	A₂	1309	1252	0.00
12	A₂	1214	1162	0.00
13	A₂	974	932	0.00
14	A₂	932	891	0.00
15	A₂	788	754	0.00
16	A₂	338	323	0.00
17	B₁	3233	3093	52.73
18	B₁	1629	1558	9.33
19	B₁	1227	1174	1.57
20	B₁	1113	1065	0.03
21	B₁	1018	974	0.07
22	B₁	727	695	41.72
23	B₂	3204	3065	33.29
24	B₂	3117	2982	18.46
25	B₂	1312	1255	35.87
26	B₂	1174	1123	4.96
27	B₂	965	924	3.16
28	B₂	931	891	8.28
29	B₂	843	806	9.23
30	B₂	491	469	6.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.520
C2	0.000	-0.783	0.520
H3	0.000	1.345	1.459
H4	0.000	-1.345	1.459
C5	-1.303	0.670	-0.263
C6	1.303	0.670	-0.263
C7	1.303	-0.670	-0.263
C8	-1.303	-0.670	-0.263
H9	-1.949	1.423	-0.708
H10	1.949	1.423	-0.708
H11	1.949	-1.423	-0.708
H12	-1.949	-1.423	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5661	1.0941	2.3256	1.5247	1.5247	2.1029	2.1029	2.3905	2.3905	3.1892	3.1892
C2	1.5661		2.3256	1.0941	2.1029	2.1029	1.5247	1.5247	3.1892	3.1892	2.3905	2.3905
H3	1.0941	2.3256		2.6891	2.2627	2.2627	2.9532	2.9532	2.9151	2.9151	4.0187	4.0187
H4	2.3256	1.0941	2.6891		2.9532	2.9532	2.2627	2.2627	4.0187	4.0187	2.9151	2.9151
C5	1.5247	2.1029	2.2627	2.9532		2.6067	2.9306	1.3394	1.0870	3.3680	3.8929	2.2344
C6	1.5247	2.1029	2.2627	2.9532	2.6067		1.3394	2.9306	3.3680	1.0870	2.2344	3.8929
C7	2.1029	1.5247	2.9532	2.2627	2.9306	1.3394		2.6067	3.8929	2.2344	1.0870	3.3680
C8	2.1029	1.5247	2.9532	2.2627	1.3394	2.9306	2.6067		2.2344	3.8929	3.3680	1.0870
H9	2.3905	3.1892	2.9151	4.0187	1.0870	3.3680	3.8929	2.2344		3.8984	4.8264	2.8455
H10	2.3905	3.1892	2.9151	4.0187	3.3680	1.0870	2.2344	3.8929	3.8984		2.8455	4.8264
H11	3.1892	2.3905	4.0187	2.9151	3.8929	2.2344	1.0870	3.3680	4.8264	2.8455		3.8984
H12	3.1892	2.3905	4.0187	2.9151	2.2344	3.8929	3.3680	1.0870	2.8455	4.8264	3.8984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.876	C1	C2	H7	85.736
C1	C2	H8	85.736	C1	C5	H8	94.264
C1	C5	H9	131.777	C1	C6	H7	94.264
C1	C6	H10	131.777	C2	C1	C3	120.876
C2	C1	C5	85.736	C2	C1	C6	85.736
C2	H7	C6	94.264	C2	H7	H11	131.777
C2	H8	C5	94.264	C2	H8	H12	131.777
C3	C1	C5	118.615	C3	C1	C6	118.615
C4	C2	H7	118.615	C4	C2	H8	118.615
C5	C1	C6	117.484	C5	H8	H12	133.855
C6	H7	H11	133.855	H7	C6	H10	133.855
H8	C5	H9	133.855

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: B3PW91/6-31G*

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	-0.229
2	C	-0.229
3	H	0.173
4	H	0.173
5	C	-0.126
6	C	-0.126
7	C	-0.126
8	C	-0.126
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	118.237
(<r²>)^1/2	10.874

All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)