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	hartrees
Energy at 0K	-231.934788
Energy at 298.15K
HF Energy	-231.934788
Nuclear repulsion energy	209.815140

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	3221	3221	7.73	313.78	0.03	0.06
2	A₁	3117	3117	25.20	169.44	0.10	0.19
3	A₁	1643	1643	0.20	70.83	0.01	0.02
4	A₁	1191	1191	5.24	29.41	0.10	0.18
5	A₁	1039	1039	1.68	8.60	0.48	0.64
6	A₁	965	965	6.12	11.97	0.25	0.40
7	A₁	885	885	0.45	4.05	0.39	0.56
8	A₁	825	825	81.44	3.76	0.03	0.06
9	A₁	391	391	5.12	4.30	0.52	0.68
10	A₂	3187	3187	0.00	170.64	0.75	0.86
11	A₂	1298	1298	0.00	6.51	0.75	0.86
12	A₂	1200	1200	0.00	9.68	0.75	0.86
13	A₂	973	973	0.00	0.23	0.75	0.86
14	A₂	949	949	0.00	1.70	0.75	0.86
15	A₂	791	791	0.00	1.68	0.75	0.86
16	A₂	340	340	0.00	0.79	0.75	0.86
17	B₁	3218	3218	34.85	66.10	0.75	0.86
18	B₁	1616	1616	13.99	0.09	0.75	0.86
19	B₁	1207	1207	1.59	1.38	0.75	0.86
20	B₁	1106	1106	0.37	0.00	0.75	0.86
21	B₁	1014	1014	0.04	5.91	0.75	0.86
22	B₁	729	729	47.46	1.01	0.75	0.86
23	B₂	3189	3189	23.92	44.72	0.75	0.86
24	B₂	3111	3111	14.13	121.48	0.75	0.86
25	B₂	1306	1306	40.44	0.00	0.75	0.86
26	B₂	1166	1166	6.82	0.16	0.75	0.86
27	B₂	982	982	1.77	1.59	0.75	0.86
28	B₂	936	936	8.29	0.17	0.75	0.86
29	B₂	845	845	12.60	0.32	0.75	0.86
30	B₂	490	490	5.02	2.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.520
C2	0.000	-0.781	0.520
H3	0.000	1.343	1.453
H4	0.000	-1.343	1.453
C5	-1.295	0.666	-0.263
C6	1.295	0.666	-0.263
C7	1.295	-0.666	-0.263
C8	-1.295	-0.666	-0.263
H9	-1.940	1.415	-0.706
H10	1.940	1.415	-0.706
H11	1.940	-1.415	-0.706
H12	-1.940	-1.415	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5621	1.0893	2.3200	1.5184	1.5184	2.0946	2.0946	2.3813	2.3813	3.1766	3.1766
C2	1.5621		2.3200	1.0893	2.0946	2.0946	1.5184	1.5184	3.1766	3.1766	2.3813	2.3813
H3	1.0893	2.3200		2.6859	2.2546	2.2546	2.9433	2.9433	2.9040	2.9040	4.0042	4.0042
H4	2.3200	1.0893	2.6859		2.9433	2.9433	2.2546	2.2546	4.0042	4.0042	2.9040	2.9040
C5	1.5184	2.0946	2.2546	2.9433		2.5910	2.9136	1.3327	1.0827	3.3506	3.8727	2.2233
C6	1.5184	2.0946	2.2546	2.9433	2.5910		1.3327	2.9136	3.3506	1.0827	2.2233	3.8727
C7	2.0946	1.5184	2.9433	2.2546	2.9136	1.3327		2.5910	3.8727	2.2233	1.0827	3.3506
C8	2.0946	1.5184	2.9433	2.2546	1.3327	2.9136	2.5910		2.2233	3.8727	3.3506	1.0827
H9	2.3813	3.1766	2.9040	4.0042	1.0827	3.3506	3.8727	2.2233		3.8806	4.8028	2.8297
H10	2.3813	3.1766	2.9040	4.0042	3.3506	1.0827	2.2233	3.8727	3.8806		2.8297	4.8028
H11	3.1766	2.3813	4.0042	2.9040	3.8727	2.2233	1.0827	3.3506	4.8028	2.8297		3.8806
H12	3.1766	2.3813	4.0042	2.9040	2.2233	3.8727	3.3506	1.0827	2.8297	4.8028	3.8806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.055	C1	C2	H7	85.668
C1	C2	H8	85.668	C1	C5	H8	94.332
C1	C5	H9	131.836	C1	C6	H7	94.332
C1	C6	H10	131.836	C2	C1	C3	121.055
C2	C1	C5	85.668	C2	C1	C6	85.668
C2	H7	C6	94.332	C2	H7	H11	131.836
C2	H8	C5	94.332	C2	H8	H12	131.836
C3	C1	C5	118.755	C3	C1	C6	118.755
C4	C2	H7	118.755	C4	C2	H8	118.755
C5	C1	C6	117.125	C5	H8	H12	133.739
C6	H7	H11	133.739	H7	C6	H10	133.739
H8	C5	H9	133.739

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	-0.007
2	C	-0.007
3	H	0.355
4	H	0.355
5	C	-0.784
6	C	-0.784
7	C	-0.784
8	C	-0.784
9	H	0.610
10	H	0.610
11	H	0.610
12	H	0.610

<r²>	117.915
(<r²>)^1/2	10.859

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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