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	hartrees
Energy at 0K	-230.463817
Energy at 298.15K
HF Energy	-230.463817
Nuclear repulsion energy	208.848116

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	3435	3102	6.02	240.12	0.03	0.06
2	A₁	3309	2988	37.19	132.88	0.16	0.28
3	A₁	1769	1598	0.05	36.86	0.12	0.22
4	A₁	1292	1166	4.07	23.94	0.19	0.31
5	A₁	1159	1047	1.39	15.45	0.68	0.81
6	A₁	1028	928	44.96	14.38	0.31	0.47
7	A₁	922	833	6.96	6.68	0.59	0.74
8	A₁	907	819	77.71	13.18	0.12	0.21
9	A₁	433	391	5.09	11.25	0.62	0.76
10	A₂	3394	3064	0.00	147.66	0.75	0.86
11	A₂	1422	1284	0.00	4.16	0.75	0.86
12	A₂	1349	1218	0.00	13.49	0.75	0.86
13	A₂	1088	983	0.00	0.55	0.75	0.86
14	A₂	1018	919	0.00	0.13	0.75	0.86
15	A₂	877	791	0.00	6.62	0.75	0.86
16	A₂	374	338	0.00	3.58	0.75	0.86
17	B₁	3432	3099	41.19	48.27	0.75	0.86
18	B₁	1741	1572	7.43	1.81	0.75	0.86
19	B₁	1350	1219	2.96	1.05	0.75	0.86
20	B₁	1203	1086	0.23	0.00	0.75	0.86
21	B₁	1076	971	2.47	13.29	0.75	0.86
22	B₁	835	754	59.55	3.30	0.75	0.86
23	B₂	3396	3066	20.86	38.92	0.75	0.86
24	B₂	3298	2978	21.09	121.45	0.75	0.86
25	B₂	1432	1293	36.56	0.00	0.75	0.86
26	B₂	1299	1173	12.78	0.87	0.75	0.86
27	B₂	1113	1005	3.26	3.20	0.75	0.86
28	B₂	1053	950	5.63	0.00	0.75	0.86
29	B₂	910	821	9.92	2.55	0.75	0.86
30	B₂	549	496	8.66	7.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.790	0.529
C2	0.000	-0.790	0.529
H3	0.000	1.364	1.441
H4	0.000	-1.364	1.441
C5	-1.306	0.666	-0.268
C6	1.306	0.666	-0.268
C7	1.306	-0.666	-0.268
C8	-1.306	-0.666	-0.268
H9	-1.950	1.403	-0.700
H10	1.950	1.403	-0.700
H11	1.950	-1.403	-0.700
H12	-1.950	-1.403	-0.700

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5793	1.0781	2.3393	1.5345	1.5345	2.1111	2.1111	2.3850	2.3850	3.1810	3.1810
C2	1.5793		2.3393	1.0781	2.1111	2.1111	1.5345	1.5345	3.1810	3.1810	2.3850	2.3850
H3	1.0781	2.3393		2.7290	2.2612	2.2612	2.9573	2.9573	2.8960	2.8960	4.0054	4.0054
H4	2.3393	1.0781	2.7290		2.9573	2.9573	2.2612	2.2612	4.0054	4.0054	2.8960	2.8960
C5	1.5345	2.1111	2.2612	2.9573		2.6112	2.9309	1.3311	1.0702	3.3659	3.8812	2.2091
C6	1.5345	2.1111	2.2612	2.9573	2.6112		1.3311	2.9309	3.3659	1.0702	2.2091	3.8812
C7	2.1111	1.5345	2.9573	2.2612	2.9309	1.3311		2.6112	3.8812	2.2091	1.0702	3.3659
C8	2.1111	1.5345	2.9573	2.2612	1.3311	2.9309	2.6112		2.2091	3.8812	3.3659	1.0702
H9	2.3850	3.1810	2.8960	4.0054	1.0702	3.3659	3.8812	2.2091		3.9002	4.8044	2.8056
H10	2.3850	3.1810	2.8960	4.0054	3.3659	1.0702	2.2091	3.8812	3.9002		2.8056	4.8044
H11	3.1810	2.3850	4.0054	2.8960	3.8812	2.2091	1.0702	3.3659	4.8044	2.8056		3.9002
H12	3.1810	2.3850	4.0054	2.8960	2.2091	3.8812	3.3659	1.0702	2.8056	4.8044	3.9002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.221	C1	C2	H7	85.362
C1	C2	H8	85.362	C1	C5	H8	94.638
C1	C5	H9	131.774	C1	C6	H7	94.638
C1	C6	H10	131.774	C2	C1	C3	122.221
C2	C1	C5	85.362	C2	C1	C6	85.362
C2	H7	C6	94.638	C2	H7	H11	131.774
C2	H8	C5	94.638	C2	H8	H12	131.774
C3	C1	C5	118.838	C3	C1	C6	118.838
C4	C2	H7	118.838	C4	C2	H8	118.838
C5	C1	C6	116.605	C5	H8	H12	133.538
C6	H7	H11	133.538	H7	C6	H10	133.538
H8	C5	H9	133.538

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

using model chemistry: HF/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	-0.299
2	C	-0.299
3	H	0.186
4	H	0.186
5	C	-0.143
6	C	-0.143
7	C	-0.143
8	C	-0.143
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	118.968
(<r²>)^1/2	10.907

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

using model chemistry: HF/6-31G

States and conformations

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