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	hartrees
Energy at 0K	-231.923380
Energy at 298.15K
HF Energy	-231.606649
Nuclear repulsion energy	208.988849

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	3249	3249	7.67	261.26	0.03	0.07
2	A₁	3140	3140	29.10	134.35	0.13	0.24
3	A₁	1618	1618	0.07	23.91	0.05	0.09
4	A₁	1190	1190	4.11	18.51	0.20	0.33
5	A₁	1046	1046	2.71	13.68	0.73	0.84
6	A₁	960	960	5.29	13.12	0.22	0.36
7	A₁	881	881	0.25	6.31	0.72	0.83
8	A₁	830	830	57.69	5.83	0.09	0.17
9	A₁	394	394	2.89	10.09	0.63	0.77
10	A₂	3215	3215	0.00	157.68	0.75	0.86
11	A₂	1298	1298	0.00	4.46	0.75	0.86
12	A₂	1202	1202	0.00	11.90	0.75	0.86
13	A₂	969	969	0.00	0.25	0.75	0.86
14	A₂	935	935	0.00	0.11	0.75	0.86
15	A₂	794	794	0.00	3.34	0.75	0.86
16	A₂	340	340	0.00	2.28	0.75	0.86
17	B₁	3246	3246	39.32	56.50	0.75	0.86
18	B₁	1593	1593	8.83	1.60	0.75	0.86
19	B₁	1218	1218	2.88	2.66	0.75	0.86
20	B₁	1112	1112	0.01	0.03	0.75	0.86
21	B₁	1016	1016	0.35	9.09	0.75	0.86
22	B₁	737	737	36.17	3.70	0.75	0.86
23	B₂	3216	3216	23.49	42.53	0.75	0.86
24	B₂	3133	3133	15.71	109.20	0.75	0.86
25	B₂	1307	1307	33.99	0.05	0.75	0.86
26	B₂	1164	1164	2.79	0.81	0.75	0.86
27	B₂	967	967	5.28	0.18	0.75	0.86
28	B₂	936	936	4.94	0.23	0.75	0.86
29	B₂	842	842	7.66	2.14	0.75	0.86
30	B₂	494	494	5.95	5.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.525
C2	0.000	-0.786	0.525
H3	0.000	1.351	1.456
H4	0.000	-1.351	1.456
C5	-1.300	0.670	-0.265
C6	1.300	0.670	-0.265
C7	1.300	-0.670	-0.265
C8	-1.300	-0.670	-0.265
H9	-1.940	1.419	-0.711
H10	1.940	1.419	-0.711
H11	1.940	-1.419	-0.711
H12	-1.940	-1.419	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5715	1.0890	2.3307	1.5253	1.5253	2.1053	2.1053	2.3858	2.3858	3.1862	3.1862
C2	1.5715		2.3307	1.0890	2.1053	2.1053	1.5253	1.5253	3.1862	3.1862	2.3858	2.3858
H3	1.0890	2.3307		2.7019	2.2614	2.2614	2.9554	2.9554	2.9092	2.9092	4.0163	4.0163
H4	2.3307	1.0890	2.7019		2.9554	2.9554	2.2614	2.2614	4.0163	4.0163	2.9092	2.9092
C5	1.5253	2.1053	2.2614	2.9554		2.5993	2.9243	1.3399	1.0816	3.3549	3.8804	2.2298
C6	1.5253	2.1053	2.2614	2.9554	2.5993		1.3399	2.9243	3.3549	1.0816	2.2298	3.8804
C7	2.1053	1.5253	2.9554	2.2614	2.9243	1.3399		2.5993	3.8804	2.2298	1.0816	3.3549
C8	2.1053	1.5253	2.9554	2.2614	1.3399	2.9243	2.5993		2.2298	3.8804	3.3549	1.0816
H9	2.3858	3.1862	2.9092	4.0163	1.0816	3.3549	3.8804	2.2298		3.8801	4.8071	2.8377
H10	2.3858	3.1862	2.9092	4.0163	3.3549	1.0816	2.2298	3.8804	3.8801		2.8377	4.8071
H11	3.1862	2.3858	4.0163	2.9092	3.8804	2.2298	1.0816	3.3549	4.8071	2.8377		3.8801
H12	3.1862	2.3858	4.0163	2.9092	2.2298	3.8804	3.3549	1.0816	2.8377	4.8071	3.8801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.265	C1	C2	H7	85.645
C1	C2	H8	85.645	C1	C5	H8	94.355
C1	C5	H9	131.720	C1	C6	H7	94.355
C1	C6	H10	131.720	C2	C1	C3	121.265
C2	C1	C5	85.645	C2	C1	C6	85.645
C2	H7	C6	94.355	C2	H7	H11	131.720
C2	H8	C5	94.355	C2	H8	H12	131.720
C3	C1	C5	118.825	C3	C1	C6	118.825
C4	C2	H7	118.825	C4	C2	H8	118.825
C5	C1	C6	116.868	C5	H8	H12	133.819
C6	H7	H11	133.819	H7	C6	H10	133.819
H8	C5	H9	133.819

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

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