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	hartrees
Energy at 0K	-232.117849
Energy at 298.15K
HF Energy	-232.117849
Nuclear repulsion energy	209.696013

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	3092	7.50	299.65	0.03	0.06
2	A₁	3135	2999	27.22	159.27	0.11	0.19
3	A₁	1657	1585	0.13	70.40	0.01	0.02
4	A₁	1197	1145	4.98	27.88	0.11	0.20
5	A₁	1049	1004	1.43	8.86	0.41	0.58
6	A₁	965	923	8.25	13.39	0.23	0.37
7	A₁	887	849	0.08	3.94	0.42	0.59
8	A₁	826	790	81.21	4.63	0.05	0.09
9	A₁	392	375	5.26	3.84	0.51	0.67
10	A₂	3198	3059	0.00	158.94	0.75	0.86
11	A₂	1308	1251	0.00	5.94	0.75	0.86
12	A₂	1214	1162	0.00	8.93	0.75	0.86
13	A₂	977	934	0.00	0.01	0.75	0.86
14	A₂	957	915	0.00	1.88	0.75	0.86
15	A₂	798	763	0.00	2.25	0.75	0.86
16	A₂	342	327	0.00	0.82	0.75	0.86
17	B₁	3229	3089	34.10	62.15	0.75	0.86
18	B₁	1629	1559	14.40	0.03	0.75	0.86
19	B₁	1221	1168	2.11	1.21	0.75	0.86
20	B₁	1110	1062	0.39	0.00	0.75	0.86
21	B₁	1013	969	0.21	6.02	0.75	0.86
22	B₁	732	700	47.99	0.64	0.75	0.86
23	B₂	3200	3061	24.14	42.36	0.75	0.86
24	B₂	3128	2993	15.29	115.50	0.75	0.86
25	B₂	1313	1256	40.09	0.00	0.75	0.86
26	B₂	1176	1125	6.98	0.20	0.75	0.86
27	B₂	991	948	1.81	2.02	0.75	0.86
28	B₂	946	904	7.75	0.05	0.75	0.86
29	B₂	849	812	12.75	0.34	0.75	0.86
30	B₂	496	475	5.37	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	2.3217	1.5217	1.5217	2.0969	2.0969	2.3827	2.3827	3.1772	3.1772
C2	1.5645		2.3217	1.0871	2.0969	2.0969	1.5217	1.5217	3.1772	3.1772	2.3827	2.3827
H3	1.0871	2.3217		2.6900	2.2569	2.2569	2.9450	2.9450	2.9051	2.9051	4.0044	4.0044
H4	2.3217	1.0871	2.6900		2.9450	2.9450	2.2569	2.2569	4.0044	4.0044	2.9051	2.9051
C5	1.5217	2.0969	2.2569	2.9450		2.5937	2.9151	1.3306	1.0808	3.3519	3.8719	2.2192
C6	1.5217	2.0969	2.2569	2.9450	2.5937		1.3306	2.9151	3.3519	1.0808	2.2192	3.8719
C7	2.0969	1.5217	2.9450	2.2569	2.9151	1.3306		2.5937	3.8719	2.2192	1.0808	3.3519
C8	2.0969	1.5217	2.9450	2.2569	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		3.8812	4.7995	2.8234
H10	2.3827	3.1772	2.9051	4.0044	3.3519	1.0808	2.2192	3.8719	3.8812		2.8234	4.7995
H11	3.1772	2.3827	4.0044	2.9051	3.8719	2.2192	1.0808	3.3519	4.7995	2.8234		3.8812
H12	3.1772	2.3827	4.0044	2.9051	2.2192	3.8719	3.3519	1.0808	2.8234	4.7995	3.8812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.177	C1	C2	H7	85.593
C1	C2	H8	85.593	C1	C5	H8	94.407
C1	C5	H9	131.823	C1	C6	H7	94.407
C1	C6	H10	131.823	C2	C1	C3	121.177
C2	C1	C5	85.593	C2	C1	C6	85.593
C2	H7	C6	94.407	C2	H7	H11	131.823
C2	H8	C5	94.407	C2	H8	H12	131.823
C3	C1	C5	118.848	C3	C1	C6	118.848
C4	C2	H7	118.848	C4	C2	H8	118.848
C5	C1	C6	116.918	C5	H8	H12	133.677
C6	H7	H11	133.677	H7	C6	H10	133.677
H8	C5	H9	133.677

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

using model chemistry: wB97X-D/aug-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	0.003
2	C	0.003
3	H	0.388
4	H	0.388
5	C	-0.637
6	C	-0.637
7	C	-0.637
8	C	-0.637
9	H	0.442
10	H	0.442
11	H	0.442
12	H	0.442

<r²>	117.916
(<r²>)^1/2	10.859

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

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

States and conformations

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