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	hartrees
Energy at 0K	-230.725613
Energy at 298.15K
HF Energy	-230.725613
Nuclear repulsion energy	208.188636

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	3294	3152	4.54	223.44	0.02	0.04
2	A₁	3206	3067	14.96	110.76	0.18	0.31
3	A₁	1635	1564	0.24	23.18	0.06	0.12
4	A₁	1181	1130	7.59	19.22	0.22	0.36
5	A₁	1053	1007	4.78	12.58	0.75	0.86
6	A₁	954	912	8.34	12.07	0.26	0.41
7	A₁	860	823	0.52	7.34	0.75	0.86
8	A₁	837	801	86.53	7.06	0.11	0.19
9	A₁	396	379	4.53	12.45	0.64	0.78
10	A₂	3253	3113	0.00	132.71	0.75	0.86
11	A₂	1295	1239	0.00	1.99	0.75	0.86
12	A₂	1211	1158	0.00	13.97	0.75	0.86
13	A₂	978	936	0.00	0.02	0.75	0.86
14	A₂	936	896	0.00	0.08	0.75	0.86
15	A₂	812	777	0.00	5.31	0.75	0.86
16	A₂	351	336	0.00	3.42	0.75	0.86
17	B₁	3290	3147	28.58	48.60	0.75	0.86
18	B₁	1607	1538	5.44	2.56	0.75	0.86
19	B₁	1207	1155	0.01	3.59	0.75	0.86
20	B₁	1112	1064	0.39	0.37	0.75	0.86
21	B₁	992	949	1.65	8.99	0.75	0.86
22	B₁	755	723	66.25	3.06	0.75	0.86
23	B₂	3256	3115	13.24	35.85	0.75	0.86
24	B₂	3196	3057	6.61	110.10	0.75	0.86
25	B₂	1312	1255	36.35	0.01	0.75	0.86
26	B₂	1155	1105	13.23	0.72	0.75	0.86
27	B₂	997	954	5.04	0.68	0.75	0.86
28	B₂	966	925	2.57	0.01	0.75	0.86
29	B₂	849	812	10.79	2.54	0.75	0.86
30	B₂	499	477	5.65	7.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.800	0.557
C2	0.000	-0.800	0.557
H3	0.000	1.375	1.478
H4	0.000	-1.375	1.478
C5	-1.287	0.670	-0.278
C6	1.287	0.670	-0.278
C7	1.287	-0.670	-0.278
C8	-1.287	-0.670	-0.278
H9	-1.913	1.414	-0.742
H10	1.913	1.414	-0.742
H11	1.913	-1.414	-0.742
H12	-1.913	-1.414	-0.742

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6001	1.0851	2.3619	1.5396	1.5396	2.1247	2.1247	2.3931	2.3931	3.2020	3.2020
C2	1.6001		2.3619	1.0851	2.1247	2.1247	1.5396	1.5396	3.2020	3.2020	2.3931	2.3931
H3	1.0851	2.3619		2.7504	2.2881	2.2881	2.9867	2.9867	2.9309	2.9309	4.0459	4.0459
H4	2.3619	1.0851	2.7504		2.9867	2.9867	2.2881	2.2881	4.0459	4.0459	2.9309	2.9309
C5	1.5396	2.1247	2.2881	2.9867		2.5731	2.9010	1.3398	1.0780	3.3177	3.8467	2.2253
C6	1.5396	2.1247	2.2881	2.9867	2.5731		1.3398	2.9010	3.3177	1.0780	2.2253	3.8467
C7	2.1247	1.5396	2.9867	2.2881	2.9010	1.3398		2.5731	3.8467	2.2253	1.0780	3.3177
C8	2.1247	1.5396	2.9867	2.2881	1.3398	2.9010	2.5731		2.2253	3.8467	3.3177	1.0780
H9	2.3931	3.2020	2.9309	4.0459	1.0780	3.3177	3.8467	2.2253		3.8262	4.7581	2.8284
H10	2.3931	3.2020	2.9309	4.0459	3.3177	1.0780	2.2253	3.8467	3.8262		2.8284	4.7581
H11	3.2020	2.3931	4.0459	2.9309	3.8467	2.2253	1.0780	3.3177	4.7581	2.8284		3.8262
H12	3.2020	2.3931	4.0459	2.9309	2.2253	3.8467	3.3177	1.0780	2.8284	4.7581	3.8262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.006	C1	C2	H7	85.151
C1	C2	H8	85.151	C1	C5	H8	94.849
C1	C5	H9	131.383	C1	C6	H7	94.849
C1	C6	H10	131.383	C2	C1	C3	122.006
C2	C1	C5	85.151	C2	C1	C6	85.151
C2	H7	C6	94.849	C2	H7	H11	131.383
C2	H8	C5	94.849	C2	H8	H12	131.383
C3	C1	C5	120.335	C3	C1	C6	120.335
C4	C2	H7	120.335	C4	C2	H8	120.335
C5	C1	C6	113.362	C5	H8	H12	133.663
C6	H7	H11	133.663	H7	C6	H10	133.663
H8	C5	H9	133.663

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

using model chemistry: B1B95/3-21G

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	-0.341
2	C	-0.341
3	H	0.218
4	H	0.218
5	C	-0.136
6	C	-0.136
7	C	-0.136
8	C	-0.136
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

<r²>	118.305
(<r²>)^1/2	10.877

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

using model chemistry: B1B95/3-21G

States and conformations

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