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	hartrees
Energy at 0K	-232.025100
Energy at 298.15K
HF Energy	-232.025100
Nuclear repulsion energy	209.142281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3257	3101	7.11	309.30	0.04	0.07
2	A₁	3148	2997	25.26	171.36	0.12	0.21
3	A₁	1670	1591	0.30	61.47	0.02	0.03
4	A₁	1199	1142	5.62	27.26	0.12	0.22
5	A₁	1048	998	1.24	9.81	0.54	0.70
6	A₁	972	926	8.67	12.09	0.33	0.49
7	A₁	893	850	0.14	5.16	0.53	0.69
8	A₁	829	790	91.08	5.51	0.04	0.08
9	A₁	394	375	5.97	6.15	0.54	0.70
10	A₂	3223	3069	0.00	180.54	0.75	0.86
11	A₂	1309	1246	0.00	8.11	0.75	0.86
12	A₂	1205	1148	0.00	9.17	0.75	0.86
13	A₂	981	934	0.00	0.13	0.75	0.86
14	A₂	953	907	0.00	1.03	0.75	0.86
15	A₂	782	744	0.00	2.79	0.75	0.86
16	A₂	332	317	0.00	1.47	0.75	0.86
17	B₁	3254	3099	33.95	76.86	0.75	0.86
18	B₁	1642	1563	13.62	0.03	0.75	0.86
19	B₁	1223	1164	1.94	1.13	0.75	0.86
20	B₁	1110	1056	0.22	0.10	0.75	0.86
21	B₁	1020	971	0.02	8.29	0.75	0.86
22	B₁	732	697	52.38	2.28	0.75	0.86
23	B₂	3225	3071	19.22	50.40	0.75	0.86
24	B₂	3142	2992	14.36	130.01	0.75	0.86
25	B₂	1309	1246	40.63	0.01	0.75	0.86
26	B₂	1170	1114	7.00	0.26	0.75	0.86
27	B₂	985	938	1.55	1.63	0.75	0.86
28	B₂	927	883	10.67	0.22	0.75	0.86
29	B₂	848	808	11.00	0.72	0.75	0.86
30	B₂	488	465	5.09	3.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.522
C2	0.000	-0.782	0.522
H3	0.000	1.342	1.459
H4	0.000	-1.342	1.459
C5	-1.300	0.669	-0.265
C6	1.300	0.669	-0.265
C7	1.300	-0.669	-0.265
C8	-1.300	-0.669	-0.265
H9	-1.945	1.421	-0.708
H10	1.945	1.421	-0.708
H11	1.945	-1.421	-0.708
H12	-1.945	-1.421	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5640	1.0915	2.3215	1.5242	1.5242	2.1013	2.1013	2.3882	2.3882	3.1855	3.1855
C2	1.5640		2.3215	1.0915	2.1013	2.1013	1.5242	1.5242	3.1855	3.1855	2.3882	2.3882
H3	1.0915	2.3215		2.6843	2.2619	2.2619	2.9508	2.9508	2.9128	2.9128	4.0139	4.0139
H4	2.3215	1.0915	2.6843		2.9508	2.9508	2.2619	2.2619	4.0139	4.0139	2.9128	2.9128
C5	1.5242	2.1013	2.2619	2.9508		2.6004	2.9244	1.3378	1.0848	3.3602	3.8848	2.2311
C6	1.5242	2.1013	2.2619	2.9508	2.6004		1.3378	2.9244	3.3602	1.0848	2.2311	3.8848
C7	2.1013	1.5242	2.9508	2.2619	2.9244	1.3378		2.6004	3.8848	2.2311	1.0848	3.3602
C8	2.1013	1.5242	2.9508	2.2619	1.3378	2.9244	2.6004		2.2311	3.8848	3.3602	1.0848
H9	2.3882	3.1855	2.9128	4.0139	1.0848	3.3602	3.8848	2.2311		3.8894	4.8167	2.8413
H10	2.3882	3.1855	2.9128	4.0139	3.3602	1.0848	2.2311	3.8848	3.8894		2.8413	4.8167
H11	3.1855	2.3882	4.0139	2.9128	3.8848	2.2311	1.0848	3.3602	4.8167	2.8413		3.8894
H12	3.1855	2.3882	4.0139	2.9128	2.2311	3.8848	3.3602	1.0848	2.8413	4.8167	3.8894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.879	C1	C2	H7	85.745
C1	C2	H8	85.745	C1	C5	H8	94.255
C1	C5	H9	131.786	C1	C6	H7	94.255
C1	C6	H10	131.786	C2	C1	C3	120.879
C2	C1	C5	85.745	C2	C1	C6	85.745
C2	H7	C6	94.255	C2	H7	H11	131.786
C2	H8	C5	94.255	C2	H8	H12	131.786
C3	C1	C5	118.776	C3	C1	C6	118.776
C4	C2	H7	118.776	C4	C2	H8	118.776
C5	C1	C6	117.091	C5	H8	H12	133.866
C6	H7	H11	133.866	H7	C6	H10	133.866
H8	C5	H9	133.866

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

using model chemistry: M06-2X/6-31+G**

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	-0.130
2	C	-0.130
3	H	0.167
4	H	0.167
5	C	-0.168
6	C	-0.168
7	C	-0.168
8	C	-0.168
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150

<r²>	118.693
(<r²>)^1/2	10.895

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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