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	hartrees
Energy at 0K	-229.062362
Energy at 298.15K
HF Energy	-229.062362
Nuclear repulsion energy	207.402974

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	3543	3129	0.09	117.99	0.03	0.06
2	A₁	3453	3049	0.09	61.27	0.18	0.31
3	A₁	1798	1588	0.10	17.27	0.05	0.09
4	A₁	1322	1168	1.62	10.51	0.40	0.57
5	A₁	1140	1007	0.51	15.74	0.55	0.71
6	A₁	1055	932	3.61	19.34	0.44	0.61
7	A₁	975	861	0.07	6.33	0.58	0.73
8	A₁	872	770	38.60	3.24	0.33	0.50
9	A₁	411	363	1.00	6.67	0.66	0.79
10	A₂	3494	3085	0.00	81.45	0.75	0.86
11	A₂	1433	1265	0.00	7.19	0.75	0.86
12	A₂	1298	1146	0.00	10.17	0.75	0.86
13	A₂	1058	935	0.00	0.04	0.75	0.86
14	A₂	1000	884	0.00	0.07	0.75	0.86
15	A₂	860	759	0.00	6.17	0.75	0.86
16	A₂	363	320	0.00	1.67	0.75	0.86
17	B₁	3541	3127	0.14	23.47	0.75	0.86
18	B₁	1771	1564	0.66	0.88	0.75	0.86
19	B₁	1332	1176	0.88	2.64	0.75	0.86
20	B₁	1186	1047	2.45	0.68	0.75	0.86
21	B₁	1103	974	0.62	12.70	0.75	0.86
22	B₁	785	694	24.37	2.93	0.75	0.86
23	B₂	3495	3086	22.14	16.21	0.75	0.86
24	B₂	3441	3039	0.08	62.65	0.75	0.86
25	B₂	1418	1252	33.73	0.03	0.75	0.86
26	B₂	1262	1114	3.24	0.68	0.75	0.86
27	B₂	1033	912	6.84	1.08	0.75	0.86
28	B₂	1019	900	1.79	0.01	0.75	0.86
29	B₂	929	820	1.10	2.10	0.75	0.86
30	B₂	546	482	3.71	4.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.790	0.538
C2	0.000	-0.790	0.538
H3	0.000	1.376	1.471
H4	0.000	-1.376	1.471
C5	-1.307	0.670	-0.272
C6	1.307	0.670	-0.272
C7	1.307	-0.670	-0.272
C8	-1.307	-0.670	-0.272
H9	-1.953	1.434	-0.719
H10	1.953	1.434	-0.719
H11	1.953	-1.434	-0.719
H12	-1.953	-1.434	-0.719

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5797	1.1014	2.3579	1.5422	1.5422	2.1204	2.1204	2.4097	2.4097	3.2150	3.2150
C2	1.5797		2.3579	1.1014	2.1204	2.1204	1.5422	1.5422	3.2150	3.2150	2.4097	2.4097
H3	1.1014	2.3579		2.7515	2.2895	2.2895	2.9885	2.9885	2.9343	2.9343	4.0619	4.0619
H4	2.3579	1.1014	2.7515		2.9885	2.9885	2.2895	2.2895	4.0619	4.0619	2.9343	2.9343
C5	1.5422	2.1204	2.2895	2.9885		2.6142	2.9379	1.3407	1.0951	3.3776	3.9054	2.2457
C6	1.5422	2.1204	2.2895	2.9885	2.6142		1.3407	2.9379	3.3776	1.0951	2.2457	3.9054
C7	2.1204	1.5422	2.9885	2.2895	2.9379	1.3407		2.6142	3.9054	2.2457	1.0951	3.3776
C8	2.1204	1.5422	2.9885	2.2895	1.3407	2.9379	2.6142		2.2457	3.9054	3.3776	1.0951
H9	2.4097	3.2150	2.9343	4.0619	1.0951	3.3776	3.9054	2.2457		3.9052	4.8447	2.8672
H10	2.4097	3.2150	2.9343	4.0619	3.3776	1.0951	2.2457	3.9054	3.9052		2.8672	4.8447
H11	3.2150	2.4097	4.0619	2.9343	3.9054	2.2457	1.0951	3.3776	4.8447	2.8672		3.9052
H12	3.2150	2.4097	4.0619	2.9343	2.2457	3.9054	3.3776	1.0951	2.8672	4.8447	3.9052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.138	C1	C2	H7	85.556
C1	C2	H8	85.556	C1	C5	H8	94.444
C1	C5	H9	131.297	C1	C6	H7	94.444
C1	C6	H10	131.297	C2	C1	C3	122.138
C2	C1	C5	85.556	C2	C1	C6	85.556
C2	H7	C6	94.444	C2	H7	H11	131.297
C2	H8	C5	94.444	C2	H8	H12	131.297
C3	C1	C5	119.066	C3	C1	C6	119.066
C4	C2	H7	119.066	C4	C2	H8	119.066
C5	C1	C6	115.891	C5	H8	H12	134.187
C6	H7	H11	134.187	H7	C6	H10	134.187
H8	C5	H9	134.187

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.068
2	C	-0.068
3	H	0.083
4	H	0.083
5	C	-0.088
6	C	-0.088
7	C	-0.088
8	C	-0.088
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081

<r²>	118.307
(<r²>)^1/2	10.877

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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