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	hartrees
Energy at 0K	-232.118133
Energy at 298.15K
HF Energy	-232.118133
Nuclear repulsion energy	209.696513

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	3232	3232	7.45	299.69	0.03	0.06
2	A₁	3135	3135	27.24	159.11	0.11	0.19
3	A₁	1657	1657	0.13	70.21	0.01	0.02
4	A₁	1197	1197	4.96	27.93	0.11	0.20
5	A₁	1050	1050	1.47	8.86	0.41	0.58
6	A₁	965	965	8.28	13.43	0.23	0.37
7	A₁	887	887	0.09	3.94	0.42	0.59
8	A₁	826	826	81.09	4.60	0.05	0.09
9	A₁	392	392	5.27	3.86	0.51	0.67
10	A₂	3198	3198	0.00	158.78	0.75	0.86
11	A₂	1309	1309	0.00	5.90	0.75	0.86
12	A₂	1214	1214	0.00	8.98	0.75	0.86
13	A₂	977	977	0.00	0.00	0.75	0.86
14	A₂	957	957	0.00	1.84	0.75	0.86
15	A₂	798	798	0.00	2.23	0.75	0.86
16	A₂	342	342	0.00	0.81	0.75	0.86
17	B₁	3229	3229	34.05	61.77	0.75	0.86
18	B₁	1630	1630	14.33	0.02	0.75	0.86
19	B₁	1221	1221	2.10	1.20	0.75	0.86
20	B₁	1110	1110	0.38	0.00	0.75	0.86
21	B₁	1014	1014	0.21	6.02	0.75	0.86
22	B₁	731	731	48.05	0.65	0.75	0.86
23	B₂	3199	3199	24.17	42.02	0.75	0.86
24	B₂	3128	3128	15.24	115.59	0.75	0.86
25	B₂	1314	1314	40.10	0.00	0.75	0.86
26	B₂	1177	1177	6.96	0.20	0.75	0.86
27	B₂	992	992	1.80	1.97	0.75	0.86
28	B₂	945	945	7.70	0.05	0.75	0.86
29	B₂	849	849	12.81	0.34	0.75	0.86
30	B₂	496	496	5.36	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.523
C2	0.000	-0.782	0.523
H3	0.000	1.345	1.453
H4	0.000	-1.345	1.453
C5	-1.297	0.665	-0.265
C6	1.297	0.665	-0.265
C7	1.297	-0.665	-0.265
C8	-1.297	-0.665	-0.265
H9	-1.941	1.412	-0.708
H10	1.941	1.412	-0.708
H11	1.941	-1.412	-0.708
H12	-1.941	-1.412	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5645	1.0871	2.3218	1.5217	1.5217	2.0969	2.0969	2.3827	2.3827	3.1772	3.1772
C2	1.5645		2.3218	1.0871	2.0969	2.0969	1.5217	1.5217	3.1772	3.1772	2.3827	2.3827
H3	1.0871	2.3218		2.6905	2.2568	2.2568	2.9450	2.9450	2.9051	2.9051	4.0044	4.0044
H4	2.3218	1.0871	2.6905		2.9450	2.9450	2.2568	2.2568	4.0044	4.0044	2.9051	2.9051
C5	1.5217	2.0969	2.2568	2.9450		2.5937	2.9151	1.3306	1.0808	3.3519	3.8719	2.2192
C6	1.5217	2.0969	2.2568	2.9450	2.5937		1.3306	2.9151	3.3519	1.0808	2.2192	3.8719
C7	2.0969	1.5217	2.9450	2.2568	2.9151	1.3306		2.5937	3.8719	2.2192	1.0808	3.3519
C8	2.0969	1.5217	2.9450	2.2568	1.3306	2.9151	2.5937		2.2192	3.8719	3.3519	1.0808
H9	2.3827	3.1772	2.9051	4.0044	1.0808	3.3519	3.8719	2.2192		3.8813	4.7996	2.8234
H10	2.3827	3.1772	2.9051	4.0044	3.3519	1.0808	2.2192	3.8719	3.8813		2.8234	4.7996
H11	3.1772	2.3827	4.0044	2.9051	3.8719	2.2192	1.0808	3.3519	4.7996	2.8234		3.8813
H12	3.1772	2.3827	4.0044	2.9051	2.2192	3.8719	3.3519	1.0808	2.8234	4.7996	3.8813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.191	C1	C2	H7	85.592
C1	C2	H8	85.592	C1	C5	H8	94.408
C1	C5	H9	131.824	C1	C6	H7	94.408
C1	C6	H10	131.824	C2	C1	C3	121.191
C2	C1	C5	85.592	C2	C1	C6	85.592
C2	H7	C6	94.408	C2	H7	H11	131.824
C2	H8	C5	94.408	C2	H8	H12	131.824
C3	C1	C5	118.845	C3	C1	C6	118.845
C4	C2	H7	118.845	C4	C2	H8	118.845
C5	C1	C6	116.918	C5	H8	H12	133.676
C6	H7	H11	133.676	H7	C6	H10	133.676
H8	C5	H9	133.676

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

using model chemistry: wB97X-D/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	-0.077
2	C	-0.077
3	H	0.520
4	H	0.520
5	C	-1.056
6	C	-1.056
7	C	-1.056
8	C	-1.056
9	H	0.835
10	H	0.835
11	H	0.835
12	H	0.835

<r²>	117.915
(<r²>)^1/2	10.859

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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