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	hartrees
Energy at 0K	-231.892607
Energy at 298.15K
HF Energy	-231.612613
Nuclear repulsion energy	207.807424

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	3233	3111	8.77	326.27	0.03	0.06
2	A₁	3131	3013	29.55	170.50	0.10	0.19
3	A₁	1602	1542	0.13	62.54	0.01	0.02
4	A₁	1171	1127	4.14	33.72	0.09	0.17
5	A₁	1030	991	1.79	7.40	0.55	0.71
6	A₁	949	913	5.79	13.74	0.21	0.34
7	A₁	858	826	0.68	4.27	0.49	0.66
8	A₁	806	776	80.80	4.13	0.02	0.04
9	A₁	385	370	5.40	4.20	0.53	0.69
10	A₂	3200	3080	0.00	174.48	0.75	0.86
11	A₂	1288	1239	0.00	6.14	0.75	0.86
12	A₂	1201	1156	0.00	8.89	0.75	0.86
13	A₂	956	920	0.00	0.86	0.75	0.86
14	A₂	900	866	0.00	1.69	0.75	0.86
15	A₂	783	753	0.00	2.10	0.75	0.86
16	A₂	331	319	0.00	0.87	0.75	0.86
17	B₁	3231	3109	38.50	70.63	0.75	0.86
18	B₁	1577	1517	14.59	0.08	0.75	0.86
19	B₁	1207	1161	2.79	1.32	0.75	0.86
20	B₁	1101	1060	0.37	0.00	0.75	0.86
21	B₁	1004	967	0.39	6.57	0.75	0.86
22	B₁	710	684	47.99	0.71	0.75	0.86
23	B₂	3202	3081	25.69	48.02	0.75	0.86
24	B₂	3125	3007	15.91	121.00	0.75	0.86
25	B₂	1295	1246	36.91	0.00	0.75	0.86
26	B₂	1152	1109	6.95	0.15	0.75	0.86
27	B₂	940	904	6.90	0.65	0.75	0.86
28	B₂	919	884	2.34	1.16	0.75	0.86
29	B₂	828	796	11.03	0.10	0.75	0.86
30	B₂	485	467	4.61	2.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.527
C2	0.000	-0.791	0.527
H3	0.000	1.358	1.465
H4	0.000	-1.358	1.465
C5	-1.305	0.675	-0.266
C6	1.305	0.675	-0.266
C7	1.305	-0.675	-0.266
C8	-1.305	-0.675	-0.266
H9	-1.954	1.426	-0.717
H10	1.954	1.426	-0.717
H11	1.954	-1.426	-0.717
H12	-1.954	-1.426	-0.717

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5821	1.0959	2.3449	1.5314	1.5314	2.1170	2.1170	2.4015	2.4015	3.2063	3.2063
C2	1.5821		2.3449	1.0959	2.1170	2.1170	1.5314	1.5314	3.2063	3.2063	2.4015	2.4015
H3	1.0959	2.3449		2.7163	2.2725	2.2725	2.9720	2.9720	2.9291	2.9291	4.0409	4.0409
H4	2.3449	1.0959	2.7163		2.9720	2.9720	2.2725	2.2725	4.0409	4.0409	2.9291	2.9291
C5	1.5314	2.1170	2.2725	2.9720		2.6103	2.9390	1.3505	1.0900	3.3745	3.9039	2.2452
C6	1.5314	2.1170	2.2725	2.9720	2.6103		1.3505	2.9390	3.3745	1.0900	2.2452	3.9039
C7	2.1170	1.5314	2.9720	2.2725	2.9390	1.3505		2.6103	3.9039	2.2452	1.0900	3.3745
C8	2.1170	1.5314	2.9720	2.2725	1.3505	2.9390	2.6103		2.2452	3.9039	3.3745	1.0900
H9	2.4015	3.2063	2.9291	4.0409	1.0900	3.3745	3.9039	2.2452		3.9074	4.8380	2.8528
H10	2.4015	3.2063	2.9291	4.0409	3.3745	1.0900	2.2452	3.9039	3.9074		2.8528	4.8380
H11	3.2063	2.4015	4.0409	2.9291	3.9039	2.2452	1.0900	3.3745	4.8380	2.8528		3.9074
H12	3.2063	2.4015	4.0409	2.9291	2.2452	3.9039	3.3745	1.0900	2.8528	4.8380	3.9074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.164	C1	C2	H7	85.664
C1	C2	H8	85.664	C1	C5	H8	94.336
C1	C5	H9	131.997	C1	C6	H7	94.336
C1	C6	H10	131.997	C2	C1	C3	121.164
C2	C1	C5	85.664	C2	C1	C6	85.664
C2	H7	C6	94.336	C2	H7	H11	131.997
C2	H8	C5	94.336	C2	H8	H12	131.997
C3	C1	C5	118.821	C3	C1	C6	118.821
C4	C2	H7	118.821	C4	C2	H8	118.821
C5	C1	C6	116.914	C5	H8	H12	133.561
C6	H7	H11	133.561	H7	C6	H10	133.561
H8	C5	H9	133.561

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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