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	hartrees
Energy at 0K	-231.926998
Energy at 298.15K
HF Energy	-231.926998
Nuclear repulsion energy	209.621491

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	3231	3102	6.72	294.26	0.03	0.06
2	A₁	3126	3001	24.68	162.50	0.11	0.20
3	A₁	1647	1581	0.23	47.54	0.03	0.06
4	A₁	1192	1145	5.76	24.33	0.13	0.24
5	A₁	1041	1000	1.95	8.76	0.62	0.76
6	A₁	964	925	6.66	9.98	0.26	0.41
7	A₁	886	851	0.29	4.73	0.63	0.77
8	A₁	824	791	85.46	6.01	0.05	0.10
9	A₁	393	377	5.38	7.36	0.56	0.72
10	A₂	3197	3069	0.00	166.46	0.75	0.86
11	A₂	1299	1247	0.00	6.37	0.75	0.86
12	A₂	1205	1157	0.00	10.67	0.75	0.86
13	A₂	972	934	0.00	0.29	0.75	0.86
14	A₂	944	907	0.00	1.32	0.75	0.86
15	A₂	791	760	0.00	2.43	0.75	0.86
16	A₂	339	326	0.00	1.75	0.75	0.86
17	B₁	3228	3099	33.93	62.90	0.75	0.86
18	B₁	1619	1554	11.79	0.70	0.75	0.86
19	B₁	1211	1163	1.18	1.58	0.75	0.86
20	B₁	1107	1063	0.56	0.01	0.75	0.86
21	B₁	1014	973	0.01	6.78	0.75	0.86
22	B₁	729	700	50.35	2.80	0.75	0.86
23	B₂	3199	3071	21.12	44.79	0.75	0.86
24	B₂	3119	2994	13.75	122.37	0.75	0.86
25	B₂	1307	1254	40.79	0.01	0.75	0.86
26	B₂	1167	1121	7.04	0.29	0.75	0.86
27	B₂	976	937	1.87	1.19	0.75	0.86
28	B₂	936	899	8.79	0.45	0.75	0.86
29	B₂	844	810	13.23	0.85	0.75	0.86
30	B₂	489	470	5.21	3.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.520
C2	0.000	-0.782	0.520
H3	0.000	1.343	1.455
H4	0.000	-1.343	1.455
C5	-1.297	0.667	-0.264
C6	1.297	0.667	-0.264
C7	1.297	-0.667	-0.264
C8	-1.297	-0.667	-0.264
H9	-1.943	1.417	-0.704
H10	1.943	1.417	-0.704
H11	1.943	-1.417	-0.704
H12	-1.943	-1.417	-0.704

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5639	1.0903	2.3213	1.5197	1.5197	2.0964	2.0964	2.3826	2.3826	3.1794	3.1794
C2	1.5639		2.3213	1.0903	2.0964	2.0964	1.5197	1.5197	3.1794	3.1794	2.3826	2.3826
H3	1.0903	2.3213		2.6855	2.2565	2.2565	2.9450	2.9450	2.9055	2.9055	4.0066	4.0066
H4	2.3213	1.0903	2.6855		2.9450	2.9450	2.2565	2.2565	4.0066	4.0066	2.9055	2.9055
C5	1.5197	2.0964	2.2565	2.9450		2.5947	2.9173	1.3335	1.0835	3.3552	3.8776	2.2255
C6	1.5197	2.0964	2.2565	2.9450	2.5947		1.3335	2.9173	3.3552	1.0835	2.2255	3.8776
C7	2.0964	1.5197	2.9450	2.2565	2.9173	1.3335		2.5947	3.8776	2.2255	1.0835	3.3552
C8	2.0964	1.5197	2.9450	2.2565	1.3335	2.9173	2.5947		2.2255	3.8776	3.3552	1.0835
H9	2.3826	3.1794	2.9055	4.0066	1.0835	3.3552	3.8776	2.2255		3.8860	4.8095	2.8338
H10	2.3826	3.1794	2.9055	4.0066	3.3552	1.0835	2.2255	3.8776	3.8860		2.8338	4.8095
H11	3.1794	2.3826	4.0066	2.9055	3.8776	2.2255	1.0835	3.3552	4.8095	2.8338		3.8860
H12	3.1794	2.3826	4.0066	2.9055	2.2255	3.8776	3.3552	1.0835	2.8338	4.8095	3.8860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.955	C1	C2	H7	85.653
C1	C2	H8	85.653	C1	C5	H8	94.347
C1	C5	H9	131.752	C1	C6	H7	94.347
C1	C6	H10	131.752	C2	C1	C3	120.955
C2	C1	C5	85.653	C2	C1	C6	85.653
C2	H7	C6	94.347	C2	H7	H11	131.752
C2	H8	C5	94.347	C2	H8	H12	131.752
C3	C1	C5	118.742	C3	C1	C6	118.742
C4	C2	H7	118.742	C4	C2	H8	118.742
C5	C1	C6	117.226	C5	H8	H12	133.814
C6	H7	H11	133.814	H7	C6	H10	133.814
H8	C5	H9	133.814

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

using model chemistry: HSEh1PBE/TZVP

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	-0.121
2	C	-0.121
3	H	0.160
4	H	0.160
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

<r²>	118.053
(<r²>)^1/2	10.865

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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