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	hartrees
Energy at 0K	-231.940834
Energy at 298.15K
HF Energy	-231.940834
Nuclear repulsion energy	205.446613

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	3169	3145	10.79	294.64	0.03	0.06
2	A₁	3054	3031	44.10	145.82	0.16	0.28
3	A₁	1568	1557	0.01	25.65	0.05	0.09
4	A₁	1138	1129	3.34	21.45	0.28	0.43
5	A₁	1013	1005	4.29	18.16	0.74	0.85
6	A₁	906	899	9.17	12.11	0.27	0.42
7	A₁	814	807	1.84	7.33	0.71	0.83
8	A₁	793	787	66.87	7.09	0.06	0.12
9	A₁	385	382	3.52	15.28	0.64	0.78
10	A₂	3129	3105	0.00	183.97	0.75	0.86
11	A₂	1254	1244	0.00	1.88	0.75	0.86
12	A₂	1189	1180	0.00	18.14	0.75	0.86
13	A₂	916	909	0.00	0.34	0.75	0.86
14	A₂	898	892	0.00	0.66	0.75	0.86
15	A₂	774	768	0.00	4.76	0.75	0.86
16	A₂	335	333	0.00	3.01	0.75	0.86
17	B₁	3164	3140	64.95	63.07	0.75	0.86
18	B₁	1543	1531	10.14	2.99	0.75	0.86
19	B₁	1182	1173	0.54	7.03	0.75	0.86
20	B₁	1078	1070	0.01	1.46	0.75	0.86
21	B₁	958	951	0.67	8.03	0.75	0.86
22	B₁	713	708	45.59	5.81	0.75	0.86
23	B₂	3131	3107	36.32	46.83	0.75	0.86
24	B₂	3045	3022	19.91	129.00	0.75	0.86
25	B₂	1272	1263	29.72	0.04	0.75	0.86
26	B₂	1133	1125	7.58	1.07	0.75	0.86
27	B₂	938	931	7.25	0.12	0.75	0.86
28	B₂	919	912	1.55	0.27	0.75	0.86
29	B₂	800	794	7.10	3.07	0.75	0.86
30	B₂	479	476	5.55	7.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.807	0.530
C2	0.000	-0.807	0.530
H3	0.000	1.381	1.466
H4	0.000	-1.381	1.466
C5	-1.327	0.679	-0.268
C6	1.327	0.679	-0.268
C7	1.327	-0.679	-0.268
C8	-1.327	-0.679	-0.268
H9	-1.976	1.434	-0.714
H10	1.976	1.434	-0.714
H11	1.976	-1.434	-0.714
H12	-1.976	-1.434	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6133	1.0990	2.3801	1.5534	1.5534	2.1458	2.1458	2.4178	2.4178	3.2362	3.2362
C2	1.6133		2.3801	1.0990	2.1458	2.1458	1.5534	1.5534	3.2362	3.2362	2.4178	2.4178
H3	1.0990	2.3801		2.7629	2.2940	2.2940	3.0025	3.0025	2.9431	2.9431	4.0727	4.0727
H4	2.3801	1.0990	2.7629		3.0025	3.0025	2.2940	2.2940	4.0727	4.0727	2.9431	2.9431
C5	1.5534	2.1458	2.2940	3.0025		2.6534	2.9808	1.3582	1.0912	3.4174	3.9464	2.2553
C6	1.5534	2.1458	2.2940	3.0025	2.6534		1.3582	2.9808	3.4174	1.0912	2.2553	3.9464
C7	2.1458	1.5534	3.0025	2.2940	2.9808	1.3582		2.6534	3.9464	2.2553	1.0912	3.4174
C8	2.1458	1.5534	3.0025	2.2940	1.3582	2.9808	2.6534		2.2553	3.9464	3.4174	1.0912
H9	2.4178	3.2362	2.9431	4.0727	1.0912	3.4174	3.9464	2.2553		3.9526	4.8837	2.8683
H10	2.4178	3.2362	2.9431	4.0727	3.4174	1.0912	2.2553	3.9464	3.9526		2.8683	4.8837
H11	3.2362	2.4178	4.0727	2.9431	3.9464	2.2553	1.0912	3.4174	4.8837	2.8683		3.9526
H12	3.2362	2.4178	4.0727	2.9431	2.2553	3.9464	3.4174	1.0912	2.8683	4.8837	3.9526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.535	C1	C2	H7	85.290
C1	C2	H8	85.290	C1	C5	H8	94.710
C1	C5	H9	131.403	C1	C6	H7	94.710
C1	C6	H10	131.403	C2	C1	C3	121.535
C2	C1	C5	85.290	C2	C1	C6	85.290
C2	H7	C6	94.710	C2	H7	H11	131.403
C2	H8	C5	94.710	C2	H8	H12	131.403
C3	C1	C5	118.735	C3	C1	C6	118.735
C4	C2	H7	118.735	C4	C2	H8	118.735
C5	C1	C6	117.310	C5	H8	H12	133.789
C6	H7	H11	133.789	H7	C6	H10	133.789
H8	C5	H9	133.789

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

using model chemistry: BLYP/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	-0.204
2	C	-0.204
3	H	0.117
4	H	0.117
5	C	-0.058
6	C	-0.058
7	C	-0.058
8	C	-0.058
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.101

<r²>	121.882
(<r²>)^1/2	11.040

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

using model chemistry: BLYP/6-31G

States and conformations

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