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	hartrees
Energy at 0K	-232.074937
Energy at 298.15K
HF Energy	-232.074937
Nuclear repulsion energy	209.082323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3091	10.68
2	A₁	3107	2992	41.60
3	A₁	1639	1578	0.12
4	A₁	1187	1142	5.79
5	A₁	1039	1001	2.05
6	A₁	956	921	5.59
7	A₁	884	851	0.03
8	A₁	813	783	85.05
9	A₁	389	375	5.69
10	A₂	3175	3057	0.00
11	A₂	1295	1247	0.00
12	A₂	1204	1159	0.00
13	A₂	965	929	0.00
14	A₂	927	892	0.00
15	A₂	791	761	0.00
16	A₂	339	327	0.00
17	B₁	3207	3087	53.61
18	B₁	1612	1552	10.10
19	B₁	1212	1167	1.31
20	B₁	1103	1062	0.47
21	B₁	1008	970	0.04
22	B₁	717	690	50.63
23	B₂	3177	3058	39.97
24	B₂	3100	2984	18.52
25	B₂	1300	1252	40.07
26	B₂	1163	1120	6.24
27	B₂	961	925	2.99
28	B₂	934	900	7.58
29	B₂	838	806	13.07
30	B₂	489	471	5.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.521
C2	0.000	-0.784	0.521
H3	0.000	1.345	1.459
H4	0.000	-1.345	1.459
C5	-1.301	0.668	-0.264
C6	1.301	0.668	-0.264
C7	1.301	-0.668	-0.264
C8	-1.301	-0.668	-0.264
H9	-1.947	1.419	-0.710
H10	1.947	1.419	-0.710
H11	1.947	-1.419	-0.710
H12	-1.947	-1.419	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5679	1.0923	2.3259	1.5241	1.5241	2.1020	2.1020	2.3894	2.3894	3.1872	3.1872
C2	1.5679		2.3259	1.0923	2.1020	2.1020	1.5241	1.5241	3.1872	3.1872	2.3894	2.3894
H3	1.0923	2.3259		2.6894	2.2623	2.2623	2.9517	2.9517	2.9153	2.9153	4.0162	4.0162
H4	2.3259	1.0923	2.6894		2.9517	2.9517	2.2623	2.2623	4.0162	4.0162	2.9153	2.9153
C5	1.5241	2.1020	2.2623	2.9517		2.6022	2.9254	1.3366	1.0858	3.3632	3.8863	2.2296
C6	1.5241	2.1020	2.2623	2.9517	2.6022		1.3366	2.9254	3.3632	1.0858	2.2296	3.8863
C7	2.1020	1.5241	2.9517	2.2623	2.9254	1.3366		2.6022	3.8863	2.2296	1.0858	3.3632
C8	2.1020	1.5241	2.9517	2.2623	1.3366	2.9254	2.6022		2.2296	3.8863	3.3632	1.0858
H9	2.3894	3.1872	2.9153	4.0162	1.0858	3.3632	3.8863	2.2296		3.8938	4.8179	2.8373
H10	2.3894	3.1872	2.9153	4.0162	3.3632	1.0858	2.2296	3.8863	3.8938		2.8373	4.8179
H11	3.1872	2.3894	4.0162	2.9153	3.8863	2.2296	1.0858	3.3632	4.8179	2.8373		3.8938
H12	3.1872	2.3894	4.0162	2.9153	2.2296	3.8863	3.3632	1.0858	2.8373	4.8179	3.8938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.889	C1	C2	H7	85.648
C1	C2	H8	85.648	C1	C5	H8	94.352
C1	C5	H9	131.831	C1	C6	H7	94.352
C1	C6	H10	131.831	C2	C1	C3	120.889
C2	C1	C5	85.648	C2	C1	C6	85.648
C2	H7	C6	94.352	C2	H7	H11	131.831
C2	H8	C5	94.352	C2	H8	H12	131.831
C3	C1	C5	118.760	C3	C1	C6	118.760
C4	C2	H7	118.760	C4	C2	H8	118.760
C5	C1	C6	117.224	C5	H8	H12	133.713
C6	H7	H11	133.713	H7	C6	H10	133.713
H8	C5	H9	133.713

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

using model chemistry: B3PW91/6-311G*

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	-0.276
2	C	-0.276
3	H	0.221
4	H	0.221
5	C	-0.162
6	C	-0.162
7	C	-0.162
8	C	-0.162
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.189

<r²>	118.390
(<r²>)^1/2	10.881

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

using model chemistry: B3PW91/6-311G*

States and conformations

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