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	hartrees
Energy at 0K	-232.078804
Energy at 298.15K
HF Energy	-232.078804
Nuclear repulsion energy	207.180579

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	3261	3138	9.48	293.43	0.03	0.06
2	A₁	3146	3027	39.69	145.31	0.17	0.28
3	A₁	1622	1561	0.04	27.06	0.06	0.12
4	A₁	1183	1138	4.17	21.76	0.23	0.37
5	A₁	1056	1016	3.48	15.36	0.75	0.86
6	A₁	949	913	13.41	12.17	0.26	0.41
7	A₁	865	833	0.19	7.07	0.75	0.86
8	A₁	831	800	83.02	8.03	0.07	0.13
9	A₁	394	379	4.10	13.72	0.63	0.78
10	A₂	3219	3097	0.00	178.72	0.75	0.86
11	A₂	1300	1251	0.00	2.95	0.75	0.86
12	A₂	1226	1180	0.00	16.13	0.75	0.86
13	A₂	960	924	0.00	0.15	0.75	0.86
14	A₂	943	908	0.00	0.69	0.75	0.86
15	A₂	795	764	0.00	4.56	0.75	0.86
16	A₂	338	326	0.00	3.14	0.75	0.86
17	B₁	3256	3133	60.55	61.38	0.75	0.86
18	B₁	1594	1534	9.97	2.88	0.75	0.86
19	B₁	1221	1175	0.46	4.73	0.75	0.86
20	B₁	1118	1075	0.10	0.38	0.75	0.86
21	B₁	1008	969	0.54	8.94	0.75	0.86
22	B₁	748	720	55.25	4.92	0.75	0.86
23	B₂	3221	3099	34.84	45.19	0.75	0.86
24	B₂	3136	3017	18.87	131.84	0.75	0.86
25	B₂	1317	1267	32.41	0.02	0.75	0.86
26	B₂	1178	1133	9.29	0.89	0.75	0.86
27	B₂	977	940	4.90	0.59	0.75	0.86
28	B₂	944	908	4.79	0.32	0.75	0.86
29	B₂	838	806	8.77	2.45	0.75	0.86
30	B₂	495	476	5.90	7.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.797	0.530
C2	0.000	-0.797	0.530
H3	0.000	1.368	1.459
H4	0.000	-1.368	1.459
C5	-1.312	0.675	-0.268
C6	1.312	0.675	-0.268
C7	1.312	-0.675	-0.268
C8	-1.312	-0.675	-0.268
H9	-1.955	1.426	-0.711
H10	1.955	1.426	-0.711
H11	1.955	-1.426	-0.711
H12	-1.955	-1.426	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5938	1.0907	2.3560	1.5406	1.5406	2.1274	2.1274	2.3994	2.3994	3.2098	3.2098
C2	1.5938		2.3560	1.0907	2.1274	2.1274	1.5406	1.5406	3.2098	3.2098	2.3994	2.3994
H3	1.0907	2.3560		2.7365	2.2770	2.2770	2.9799	2.9799	2.9212	2.9212	4.0420	4.0420
H4	2.3560	1.0907	2.7365		2.9799	2.9799	2.2770	2.2770	4.0420	4.0420	2.9212	2.9212
C5	1.5406	2.1274	2.2770	2.9799		2.6247	2.9517	1.3503	1.0830	3.3816	3.9097	2.2414
C6	1.5406	2.1274	2.2770	2.9799	2.6247		1.3503	2.9517	3.3816	1.0830	2.2414	3.9097
C7	2.1274	1.5406	2.9799	2.2770	2.9517	1.3503		2.6247	3.9097	2.2414	1.0830	3.3816
C8	2.1274	1.5406	2.9799	2.2770	1.3503	2.9517	2.6247		2.2414	3.9097	3.3816	1.0830
H9	2.3994	3.2098	2.9212	4.0420	1.0830	3.3816	3.9097	2.2414		3.9098	4.8394	2.8519
H10	2.3994	3.2098	2.9212	4.0420	3.3816	1.0830	2.2414	3.9097	3.9098		2.8519	4.8394
H11	3.2098	2.3994	4.0420	2.9212	3.9097	2.2414	1.0830	3.3816	4.8394	2.8519		3.9098
H12	3.2098	2.3994	4.0420	2.9212	2.2414	3.9097	3.3816	1.0830	2.8519	4.8394	3.9098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.591	C1	C2	H7	85.467
C1	C2	H8	85.467	C1	C5	H8	94.533
C1	C5	H9	131.488	C1	C6	H7	94.533
C1	C6	H10	131.488	C2	C1	C3	121.591
C2	C1	C5	85.467	C2	C1	C6	85.467
C2	H7	C6	94.533	C2	H7	H11	131.488
C2	H8	C5	94.533	C2	H8	H12	131.488
C3	C1	C5	118.849	C3	C1	C6	118.849
C4	C2	H7	118.849	C4	C2	H8	118.849
C5	C1	C6	116.820	C5	H8	H12	133.889
C6	H7	H11	133.889	H7	C6	H10	133.889
H8	C5	H9	133.889

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

using model chemistry: TPSSh/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	-0.274
2	C	-0.274
3	H	0.167
4	H	0.167
5	C	-0.101
6	C	-0.101
7	C	-0.101
8	C	-0.101
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	119.938
(<r²>)^1/2	10.952

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

using model chemistry: TPSSh/6-31G

States and conformations

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