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	hartrees
Energy at 0K	-230.616962
Energy at 298.15K
HF Energy	-230.616962
Nuclear repulsion energy	209.903588

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	3361	3053	8.66	246.94	0.04	0.07
2	A₁	3246	2949	54.68	150.12	0.14	0.25
3	A₁	1766	1605	0.09	45.72	0.10	0.18
4	A₁	1301	1182	4.76	23.48	0.15	0.26
5	A₁	1140	1035	0.85	13.25	0.51	0.67
6	A₁	1025	931	27.40	12.64	0.26	0.42
7	A₁	942	856	0.04	5.43	0.68	0.81
8	A₁	892	811	78.96	7.87	0.06	0.11
9	A₁	422	383	5.29	8.13	0.59	0.74
10	A₂	3324	3020	0.00	159.20	0.75	0.86
11	A₂	1424	1293	0.00	6.92	0.75	0.86
12	A₂	1317	1196	0.00	8.76	0.75	0.86
13	A₂	1063	965	0.00	0.86	0.75	0.86
14	A₂	1021	927	0.00	0.70	0.75	0.86
15	A₂	856	778	0.00	4.23	0.75	0.86
16	A₂	364	331	0.00	2.49	0.75	0.86
17	B₁	3358	3051	42.75	63.69	0.75	0.86
18	B₁	1738	1579	9.87	0.87	0.75	0.86
19	B₁	1344	1221	8.37	0.18	0.75	0.86
20	B₁	1187	1078	0.30	0.11	0.75	0.86
21	B₁	1071	973	1.66	9.80	0.75	0.86
22	B₁	801	728	46.99	2.71	0.75	0.86
23	B₂	3326	3022	32.34	43.09	0.75	0.86
24	B₂	3236	2940	27.45	126.53	0.75	0.86
25	B₂	1416	1287	43.33	0.01	0.75	0.86
26	B₂	1282	1165	6.55	0.68	0.75	0.86
27	B₂	1083	984	3.13	3.30	0.75	0.86
28	B₂	1021	927	6.01	0.02	0.75	0.86
29	B₂	912	829	11.06	1.39	0.75	0.86
30	B₂	542	492	7.99	4.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.779	0.523
C2	0.000	-0.779	0.523
H3	0.000	1.346	1.445
H4	0.000	-1.346	1.445
C5	-1.301	0.661	-0.265
C6	1.301	0.661	-0.265
C7	1.301	-0.661	-0.265
C8	-1.301	-0.661	-0.265
H9	-1.948	1.400	-0.702
H10	1.948	1.400	-0.702
H11	1.948	-1.400	-0.702
H12	-1.948	-1.400	-0.702

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5573	1.0823	2.3160	1.5259	1.5259	2.0947	2.0947	2.3841	2.3841	3.1694	3.1694
C2	1.5573		2.3160	1.0823	2.0947	2.0947	1.5259	1.5259	3.1694	3.1694	2.3841	2.3841
H3	1.0823	2.3160		2.6920	2.2553	2.2553	2.9405	2.9405	2.8999	2.8999	3.9935	3.9935
H4	2.3160	1.0823	2.6920		2.9405	2.9405	2.2553	2.2553	3.9935	3.9935	2.8999	2.8999
C5	1.5259	2.0947	2.2553	2.9405		2.6024	2.9192	1.3225	1.0751	3.3610	3.8729	2.2044
C6	1.5259	2.0947	2.2553	2.9405	2.6024		1.3225	2.9192	3.3610	1.0751	2.2044	3.8729
C7	2.0947	1.5259	2.9405	2.2553	2.9192	1.3225		2.6024	3.8729	2.2044	1.0751	3.3610
C8	2.0947	1.5259	2.9405	2.2553	1.3225	2.9192	2.6024		2.2044	3.8729	3.3610	1.0751
H9	2.3841	3.1694	2.8999	3.9935	1.0751	3.3610	3.8729	2.2044		3.8965	4.7984	2.8004
H10	2.3841	3.1694	2.8999	3.9935	3.3610	1.0751	2.2044	3.8729	3.8965		2.8004	4.7984
H11	3.1694	2.3841	3.9935	2.8999	3.8729	2.2044	1.0751	3.3610	4.7984	2.8004		3.8965
H12	3.1694	2.3841	3.9935	2.8999	2.2044	3.8729	3.3610	1.0751	2.8004	4.7984	3.8965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.616	C1	C2	H7	85.587
C1	C2	H8	85.587	C1	C5	H8	94.413
C1	C5	H9	132.099	C1	C6	H7	94.413
C1	C6	H10	132.099	C2	C1	C3	121.616
C2	C1	C5	85.587	C2	C1	C6	85.587
C2	H7	C6	94.413	C2	H7	H11	132.099
C2	H8	C5	94.413	C2	H8	H12	132.099
C3	C1	C5	118.704	C3	C1	C6	118.704
C4	C2	H7	118.704	C4	C2	H8	118.704
C5	C1	C6	117.022	C5	H8	H12	133.419
C6	H7	H11	133.419	H7	C6	H10	133.419
H8	C5	H9	133.419

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

using model chemistry: HF/6-311G**

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	-0.139
2	C	-0.139
3	H	0.117
4	H	0.117
5	C	-0.077
6	C	-0.077
7	C	-0.077
8	C	-0.077
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	118.101
(<r²>)^1/2	10.867

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

using model chemistry: HF/6-311G**

States and conformations

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