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	hartrees
Energy at 0K	-230.582652
Energy at 298.15K
HF Energy	-230.582652
Nuclear repulsion energy	209.844881

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	3390	3065	8.26	230.16	0.04	0.08
2	A₁	3267	2954	42.37	146.50	0.13	0.22
3	A₁	1772	1603	0.37	87.47	0.02	0.05
4	A₁	1306	1181	4.35	30.08	0.11	0.20
5	A₁	1148	1038	0.57	13.75	0.36	0.53
6	A₁	1030	931	31.08	12.35	0.26	0.42
7	A₁	945	855	0.05	5.01	0.53	0.69
8	A₁	893	808	95.69	8.88	0.07	0.12
9	A₁	423	383	7.24	3.77	0.47	0.64
10	A₂	3355	3033	0.00	152.78	0.75	0.86
11	A₂	1434	1296	0.00	7.45	0.75	0.86
12	A₂	1328	1201	0.00	8.22	0.75	0.86
13	A₂	1056	955	0.00	1.23	0.75	0.86
14	A₂	1028	929	0.00	1.70	0.75	0.86
15	A₂	856	774	0.00	4.65	0.75	0.86
16	A₂	362	328	0.00	1.61	0.75	0.86
17	B₁	3388	3063	36.54	69.82	0.75	0.86
18	B₁	1743	1576	17.57	0.33	0.75	0.86
19	B₁	1352	1222	9.17	0.29	0.75	0.86
20	B₁	1195	1081	0.31	0.02	0.75	0.86
21	B₁	1079	975	1.35	9.32	0.75	0.86
22	B₁	801	724	55.79	0.70	0.75	0.86
23	B₂	3357	3035	28.52	43.54	0.75	0.86
24	B₂	3258	2946	27.54	122.69	0.75	0.86
25	B₂	1428	1291	42.73	0.02	0.75	0.86
26	B₂	1291	1168	7.73	0.32	0.75	0.86
27	B₂	1079	975	3.01	5.18	0.75	0.86
28	B₂	1022	924	6.64	0.01	0.75	0.86
29	B₂	915	828	10.60	0.71	0.75	0.86
30	B₂	542	490	7.13	3.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.778	0.523
C2	0.000	-0.778	0.523
H3	0.000	1.347	1.444
H4	0.000	-1.347	1.444
C5	-1.301	0.663	-0.265
C6	1.301	0.663	-0.265
C7	1.301	-0.663	-0.265
C8	-1.301	-0.663	-0.265
H9	-1.948	1.403	-0.701
H10	1.948	1.403	-0.701
H11	1.948	-1.403	-0.701
H12	-1.948	-1.403	-0.701

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5567	1.0826	2.3163	1.5250	1.5250	2.0952	2.0952	2.3833	2.3833	3.1698	3.1698
C2	1.5567		2.3163	1.0826	2.0952	2.0952	1.5250	1.5250	3.1698	3.1698	2.3833	2.3833
H3	1.0826	2.3163		2.6936	2.2538	2.2538	2.9413	2.9413	2.8977	2.8977	3.9942	3.9942
H4	2.3163	1.0826	2.6936		2.9413	2.9413	2.2538	2.2538	3.9942	3.9942	2.8977	2.8977
C5	1.5250	2.0952	2.2538	2.9413		2.6019	2.9203	1.3260	1.0750	3.3601	3.8744	2.2081
C6	1.5250	2.0952	2.2538	2.9413	2.6019		1.3260	2.9203	3.3601	1.0750	2.2081	3.8744
C7	2.0952	1.5250	2.9413	2.2538	2.9203	1.3260		2.6019	3.8744	2.2081	1.0750	3.3601
C8	2.0952	1.5250	2.9413	2.2538	1.3260	2.9203	2.6019		2.2081	3.8744	3.3601	1.0750
H9	2.3833	3.1698	2.8977	3.9942	1.0750	3.3601	3.8744	2.2081		3.8952	4.8003	2.8055
H10	2.3833	3.1698	2.8977	3.9942	3.3601	1.0750	2.2081	3.8744	3.8952		2.8055	4.8003
H11	3.1698	2.3833	3.9942	2.8977	3.8744	2.2081	1.0750	3.3601	4.8003	2.8055		3.8952
H12	3.1698	2.3833	3.9942	2.8977	2.2081	3.8744	3.3601	1.0750	2.8055	4.8003	3.8952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.672	C1	C2	H7	85.661
C1	C2	H8	85.661	C1	C5	H8	94.339
C1	C5	H9	132.111	C1	C6	H7	94.339
C1	C6	H10	132.111	C2	C1	C3	121.672
C2	C1	C5	85.661	C2	C1	C6	85.661
C2	H7	C6	94.339	C2	H7	H11	132.111
C2	H8	C5	94.339	C2	H8	H12	132.111
C3	C1	C5	118.626	C3	C1	C6	118.626
C4	C2	H7	118.626	C4	C2	H8	118.626
C5	C1	C6	117.099	C5	H8	H12	133.482
C6	H7	H11	133.482	H7	C6	H10	133.482
H8	C5	H9	133.482

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

using model chemistry: HF/6-31+G**

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	0.032
2	C	0.032
3	H	0.143
4	H	0.143
5	C	-0.239
6	C	-0.239
7	C	-0.239
8	C	-0.239
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152

<r²>	118.384
(<r²>)^1/2	10.880

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

using model chemistry: HF/6-31+G**

States and conformations

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