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	hartrees
Energy at 0K	-232.083227
Energy at 298.15K
HF Energy	-232.083227
Nuclear repulsion energy	209.428228

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	3246	3099	7.50	268.55	0.03	0.07
2	A₁	3134	2992	29.66	139.52	0.13	0.24
3	A₁	1657	1582	0.10	30.47	0.06	0.11
4	A₁	1201	1147	4.68	17.76	0.20	0.33
5	A₁	1048	1001	2.05	13.18	0.69	0.82
6	A₁	969	925	5.55	13.01	0.25	0.40
7	A₁	896	855	0.17	6.52	0.68	0.81
8	A₁	835	797	62.94	5.59	0.10	0.18
9	A₁	393	376	3.25	10.01	0.62	0.77
10	A₂	3209	3064	0.00	162.95	0.75	0.86
11	A₂	1303	1244	0.00	5.60	0.75	0.86
12	A₂	1200	1146	0.00	11.87	0.75	0.86
13	A₂	977	933	0.00	0.21	0.75	0.86
14	A₂	946	903	0.00	0.13	0.75	0.86
15	A₂	793	757	0.00	3.12	0.75	0.86
16	A₂	340	325	0.00	2.28	0.75	0.86
17	B₁	3242	3096	40.65	57.13	0.75	0.86
18	B₁	1629	1555	9.28	1.79	0.75	0.86
19	B₁	1215	1160	2.18	2.40	0.75	0.86
20	B₁	1114	1063	0.01	0.00	0.75	0.86
21	B₁	1021	975	0.10	8.76	0.75	0.86
22	B₁	741	707	37.28	3.78	0.75	0.86
23	B₂	3211	3065	24.83	41.83	0.75	0.86
24	B₂	3126	2985	16.43	115.95	0.75	0.86
25	B₂	1308	1248	36.60	0.03	0.75	0.86
26	B₂	1168	1115	3.03	0.73	0.75	0.86
27	B₂	978	934	3.08	0.38	0.75	0.86
28	B₂	934	892	7.57	0.28	0.75	0.86
29	B₂	848	809	9.33	2.04	0.75	0.86
30	B₂	494	472	6.23	5.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.521
C2	0.000	-0.782	0.521
H3	0.000	1.346	1.454
H4	0.000	-1.346	1.454
C5	-1.299	0.667	-0.264
C6	1.299	0.667	-0.264
C7	1.299	-0.667	-0.264
C8	-1.299	-0.667	-0.264
H9	-1.942	1.419	-0.706
H10	1.942	1.419	-0.706
H11	1.942	-1.419	-0.706
H12	-1.942	-1.419	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5634	1.0905	2.3231	1.5220	1.5220	2.0984	2.0984	2.3838	2.3838	3.1809	3.1809
C2	1.5634		2.3231	1.0905	2.0984	2.0984	1.5220	1.5220	3.1809	3.1809	2.3838	2.3838
H3	1.0905	2.3231		2.6914	2.2581	2.2581	2.9482	2.9482	2.9057	2.9057	4.0099	4.0099
H4	2.3231	1.0905	2.6914		2.9482	2.9482	2.2581	2.2581	4.0099	4.0099	2.9057	2.9057
C5	1.5220	2.0984	2.2581	2.9482		2.5982	2.9210	1.3349	1.0831	3.3564	3.8798	2.2273
C6	1.5220	2.0984	2.2581	2.9482	2.5982		1.3349	2.9210	3.3564	1.0831	2.2273	3.8798
C7	2.0984	1.5220	2.9482	2.2581	2.9210	1.3349		2.5982	3.8798	2.2273	1.0831	3.3564
C8	2.0984	1.5220	2.9482	2.2581	1.3349	2.9210	2.5982		2.2273	3.8798	3.3564	1.0831
H9	2.3838	3.1809	2.9057	4.0099	1.0831	3.3564	3.8798	2.2273		3.8844	4.8102	2.8372
H10	2.3838	3.1809	2.9057	4.0099	3.3564	1.0831	2.2273	3.8798	3.8844		2.8372	4.8102
H11	3.1809	2.3838	4.0099	2.9057	3.8798	2.2273	1.0831	3.3564	4.8102	2.8372		3.8844
H12	3.1809	2.3838	4.0099	2.9057	2.2273	3.8798	3.3564	1.0831	2.8372	4.8102	3.8844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.143	C1	C2	H7	85.696
C1	C2	H8	85.696	C1	C5	H8	94.304
C1	C5	H9	131.694	C1	C6	H7	94.304
C1	C6	H10	131.694	C2	C1	C3	121.143
C2	C1	C5	85.696	C2	C1	C6	85.696
C2	H7	C6	94.304	C2	H7	H11	131.694
C2	H8	C5	94.304	C2	H8	H12	131.694
C3	C1	C5	118.691	C3	C1	C6	118.691
C4	C2	H7	118.691	C4	C2	H8	118.691
C5	C1	C6	117.200	C5	H8	H12	133.907
C6	H7	H11	133.907	H7	C6	H10	133.907
H8	C5	H9	133.907

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.134
2	C	-0.134
3	H	0.118
4	H	0.118
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	117.638
(<r²>)^1/2	10.846

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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