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	hartrees
Energy at 0K	-230.649336
Energy at 298.15K
HF Energy	-230.649336
Nuclear repulsion energy	210.301867

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	3360	3046	7.90	254.95	0.03	0.07
2	A₁	3247	2943	45.40	146.64	0.12	0.21
3	A₁	1762	1597	0.14	62.59	0.05	0.09
4	A₁	1299	1178	4.48	29.01	0.12	0.22
5	A₁	1143	1036	1.06	11.77	0.40	0.57
6	A₁	1024	928	28.25	11.87	0.22	0.36
7	A₁	941	853	0.00	4.67	0.62	0.76
8	A₁	894	810	77.10	9.43	0.05	0.09
9	A₁	421	382	5.46	4.89	0.51	0.67
10	A₂	3325	3014	0.00	147.16	0.75	0.86
11	A₂	1427	1293	0.00	5.90	0.75	0.86
12	A₂	1325	1201	0.00	8.76	0.75	0.86
13	A₂	1069	969	0.00	1.35	0.75	0.86
14	A₂	1022	926	0.00	1.17	0.75	0.86
15	A₂	857	776	0.00	3.81	0.75	0.86
16	A₂	366	332	0.00	1.79	0.75	0.86
17	B₁	3358	3043	37.09	56.61	0.75	0.86
18	B₁	1734	1571	15.08	0.10	0.75	0.86
19	B₁	1346	1220	9.42	0.23	0.75	0.86
20	B₁	1191	1080	0.28	0.01	0.75	0.86
21	B₁	1071	971	2.08	8.49	0.75	0.86
22	B₁	804	729	48.29	1.04	0.75	0.86
23	B₂	3327	3016	30.89	40.22	0.75	0.86
24	B₂	3238	2935	27.06	116.33	0.75	0.86
25	B₂	1424	1291	43.78	0.01	0.75	0.86
26	B₂	1287	1166	6.71	0.36	0.75	0.86
27	B₂	1091	989	3.04	3.59	0.75	0.86
28	B₂	1021	925	5.73	0.00	0.75	0.86
29	B₂	912	827	10.71	0.78	0.75	0.86
30	B₂	542	492	7.46	2.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.777	0.522
C2	0.000	-0.777	0.522
H3	0.000	1.344	1.441
H4	0.000	-1.344	1.441
C5	-1.299	0.660	-0.264
C6	1.299	0.660	-0.264
C7	1.299	-0.660	-0.264
C8	-1.299	-0.660	-0.264
H9	-1.946	1.397	-0.701
H10	1.946	1.397	-0.701
H11	1.946	-1.397	-0.701
H12	-1.946	-1.397	-0.701

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5549	1.0798	2.3117	1.5229	1.5229	2.0908	2.0908	2.3797	2.3797	3.1632	3.1632
C2	1.5549		2.3117	1.0798	2.0908	2.0908	1.5229	1.5229	3.1632	3.1632	2.3797	2.3797
H3	1.0798	2.3117		2.6872	2.2502	2.2502	2.9343	2.9343	2.8940	2.8940	3.9852	3.9852
H4	2.3117	1.0798	2.6872		2.9343	2.9343	2.2502	2.2502	3.9852	3.9852	2.8940	2.8940
C5	1.5229	2.0908	2.2502	2.9343		2.5984	2.9144	1.3199	1.0729	3.3559	3.8664	2.1995
C6	1.5229	2.0908	2.2502	2.9343	2.5984		1.3199	2.9144	3.3559	1.0729	2.1995	3.8664
C7	2.0908	1.5229	2.9343	2.2502	2.9144	1.3199		2.5984	3.8664	2.1995	1.0729	3.3559
C8	2.0908	1.5229	2.9343	2.2502	1.3199	2.9144	2.5984		2.1995	3.8664	3.3559	1.0729
H9	2.3797	3.1632	2.8940	3.9852	1.0729	3.3559	3.8664	2.1995		3.8912	4.7900	2.7933
H10	2.3797	3.1632	2.8940	3.9852	3.3559	1.0729	2.1995	3.8664	3.8912		2.7933	4.7900
H11	3.1632	2.3797	3.9852	2.8940	3.8664	2.1995	1.0729	3.3559	4.7900	2.7933		3.8912
H12	3.1632	2.3797	3.9852	2.8940	2.1995	3.8664	3.3559	1.0729	2.7933	4.7900	3.8912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.625	C1	C2	H7	85.575
C1	C2	H8	85.575	C1	C5	H8	94.425
C1	C5	H9	132.141	C1	C6	H7	94.425
C1	C6	H10	132.141	C2	C1	C3	121.625
C2	C1	C5	85.575	C2	C1	C6	85.575
C2	H7	C6	94.425	C2	H7	H11	132.141
C2	H8	C5	94.425	C2	H8	H12	132.141
C3	C1	C5	118.675	C3	C1	C6	118.675
C4	C2	H7	118.675	C4	C2	H8	118.675
C5	C1	C6	117.100	C5	H8	H12	133.365
C6	H7	H11	133.365	H7	C6	H10	133.365
H8	C5	H9	133.365

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

using model chemistry: HF/Def2TZVPP

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	0.077
2	C	0.077
3	H	0.050
4	H	0.050
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	117.823
(<r²>)^1/2	10.855

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

using model chemistry: HF/Def2TZVPP

States and conformations

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