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	hartrees
Energy at 0K	-232.115859
Energy at 298.15K
HF Energy	-232.115859
Nuclear repulsion energy	209.695869

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	3234	3092	7.15	284.86	0.04	0.07
2	A₁	3137	2999	29.02	154.07	0.11	0.21
3	A₁	1660	1587	0.08	41.64	0.05	0.09
4	A₁	1199	1146	5.20	22.61	0.15	0.26
5	A₁	1051	1005	1.56	9.54	0.58	0.73
6	A₁	965	923	8.02	12.42	0.24	0.39
7	A₁	889	849	0.01	4.77	0.62	0.77
8	A₁	828	792	77.38	4.90	0.04	0.08
9	A₁	393	376	4.79	7.18	0.58	0.73
10	A₂	3200	3059	0.00	162.93	0.75	0.86
11	A₂	1310	1253	0.00	5.98	0.75	0.86
12	A₂	1216	1162	0.00	10.11	0.75	0.86
13	A₂	979	935	0.00	0.00	0.75	0.86
14	A₂	959	916	0.00	1.25	0.75	0.86
15	A₂	799	764	0.00	2.79	0.75	0.86
16	A₂	343	328	0.00	1.70	0.75	0.86
17	B₁	3231	3089	35.86	68.40	0.75	0.86
18	B₁	1633	1561	11.05	1.12	0.75	0.86
19	B₁	1223	1169	2.07	1.02	0.75	0.86
20	B₁	1111	1062	0.36	0.03	0.75	0.86
21	B₁	1014	969	0.17	6.85	0.75	0.86
22	B₁	735	702	45.39	2.43	0.75	0.86
23	B₂	3201	3061	24.47	42.55	0.75	0.86
24	B₂	3130	2993	15.59	121.79	0.75	0.86
25	B₂	1315	1257	39.49	0.01	0.75	0.86
26	B₂	1178	1126	6.45	0.52	0.75	0.86
27	B₂	993	949	1.95	1.40	0.75	0.86
28	B₂	946	905	7.72	0.08	0.75	0.86
29	B₂	850	812	12.56	0.98	0.75	0.86
30	B₂	497	475	5.72	3.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.522
C2	0.000	-0.782	0.522
H3	0.000	1.345	1.452
H4	0.000	-1.345	1.452
C5	-1.297	0.665	-0.264
C6	1.297	0.665	-0.264
C7	1.297	-0.665	-0.264
C8	-1.297	-0.665	-0.264
H9	-1.941	1.412	-0.707
H10	1.941	1.412	-0.707
H11	1.941	-1.412	-0.707
H12	-1.941	-1.412	-0.707

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5641	1.0871	2.3213	1.5217	1.5217	2.0968	2.0968	2.3827	2.3827	3.1770	3.1770
C2	1.5641		2.3213	1.0871	2.0968	2.0968	1.5217	1.5217	3.1770	3.1770	2.3827	2.3827
H3	1.0871	2.3213		2.6896	2.2567	2.2567	2.9446	2.9446	2.9048	2.9048	4.0039	4.0039
H4	2.3213	1.0871	2.6896		2.9446	2.9446	2.2567	2.2567	4.0039	4.0039	2.9048	2.9048
C5	1.5217	2.0968	2.2567	2.9446		2.5947	2.9159	1.3303	1.0808	3.3531	3.8729	2.2190
C6	1.5217	2.0968	2.2567	2.9446	2.5947		1.3303	2.9159	3.3531	1.0808	2.2190	3.8729
C7	2.0968	1.5217	2.9446	2.2567	2.9159	1.3303		2.5947	3.8729	2.2190	1.0808	3.3531
C8	2.0968	1.5217	2.9446	2.2567	1.3303	2.9159	2.5947		2.2190	3.8729	3.3531	1.0808
H9	2.3827	3.1770	2.9048	4.0039	1.0808	3.3531	3.8729	2.2190		3.8830	4.8009	2.8233
H10	2.3827	3.1770	2.9048	4.0039	3.3531	1.0808	2.2190	3.8729	3.8830		2.8233	4.8009
H11	3.1770	2.3827	4.0039	2.9048	3.8729	2.2190	1.0808	3.3531	4.8009	2.8233		3.8830
H12	3.1770	2.3827	4.0039	2.9048	2.2190	3.8729	3.3531	1.0808	2.8233	4.8009	3.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.174	C1	C2	H7	85.595
C1	C2	H8	85.595	C1	C5	H8	94.405
C1	C5	H9	131.823	C1	C6	H7	94.405
C1	C6	H10	131.823	C2	C1	C3	121.174
C2	C1	C5	85.595	C2	C1	C6	85.595
C2	H7	C6	94.405	C2	H7	H11	131.823
C2	H8	C5	94.405	C2	H8	H12	131.823
C3	C1	C5	118.822	C3	C1	C6	118.822
C4	C2	H7	118.822	C4	C2	H8	118.822
C5	C1	C6	116.979	C5	H8	H12	133.682
C6	H7	H11	133.682	H7	C6	H10	133.682
H8	C5	H9	133.682

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

using model chemistry: wB97X-D/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	0.092
4	H	0.092
5	C	-0.160
6	C	-0.160
7	C	-0.160
8	C	-0.160
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111

<r²>	117.828
(<r²>)^1/2	10.855

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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