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	hartrees
Energy at 0K	-231.967657
Energy at 298.15K
HF Energy	-231.659450
Nuclear repulsion energy	208.959585

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	3238	3238	7.62	296.53	0.03	0.06
2	A₁	3135	3135	27.79	158.47	0.11	0.20
3	A₁	1611	1611	0.13	37.18	0.02	0.05
4	A₁	1181	1181	4.57	26.41	0.13	0.24
5	A₁	1044	1044	2.60	8.05	0.70	0.82
6	A₁	953	953	8.69	9.91	0.22	0.36
7	A₁	867	867	0.58	4.92	0.71	0.83
8	A₁	820	820	79.48	6.81	0.03	0.06
9	A₁	396	396	5.04	7.32	0.56	0.72
10	A₂	3205	3205	0.00	164.88	0.75	0.86
11	A₂	1297	1297	0.00	4.29	0.75	0.86
12	A₂	1214	1214	0.00	10.96	0.75	0.86
13	A₂	961	961	0.00	0.53	0.75	0.86
14	A₂	920	920	0.00	1.46	0.75	0.86
15	A₂	789	789	0.00	2.65	0.75	0.86
16	A₂	331	331	0.00	1.81	0.75	0.86
17	B₁	3235	3235	36.80	63.51	0.75	0.86
18	B₁	1586	1586	11.95	0.64	0.75	0.86
19	B₁	1218	1218	2.05	1.68	0.75	0.86
20	B₁	1109	1109	0.48	0.02	0.75	0.86
21	B₁	1007	1007	0.36	6.90	0.75	0.86
22	B₁	730	730	49.27	2.61	0.75	0.86
23	B₂	3207	3207	22.95	45.97	0.75	0.86
24	B₂	3128	3128	15.06	117.64	0.75	0.86
25	B₂	1311	1311	36.47	0.02	0.75	0.86
26	B₂	1171	1171	7.37	0.32	0.75	0.86
27	B₂	956	956	5.01	0.64	0.75	0.86
28	B₂	932	932	5.01	0.75	0.75	0.86
29	B₂	835	835	10.33	0.69	0.75	0.86
30	B₂	487	487	4.96	3.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.522
C2	0.000	-0.788	0.522
H3	0.000	1.350	1.453
H4	0.000	-1.350	1.453
C5	-1.301	0.669	-0.265
C6	1.301	0.669	-0.265
C7	1.301	-0.669	-0.265
C8	-1.301	-0.669	-0.265
H9	-1.946	1.416	-0.706
H10	1.946	1.416	-0.706
H11	1.946	-1.416	-0.706
H12	-1.946	-1.416	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5750	1.0877	2.3312	1.5253	1.5253	2.1060	2.1060	2.3856	2.3856	3.1864	3.1864
C2	1.5750		2.3312	1.0877	2.1060	2.1060	1.5253	1.5253	3.1864	3.1864	2.3856	2.3856
H3	1.0877	2.3312		2.6994	2.2600	2.2600	2.9532	2.9532	2.9078	2.9078	4.0128	4.0128
H4	2.3312	1.0877	2.6994		2.9532	2.9532	2.2600	2.2600	4.0128	4.0128	2.9078	2.9078
C5	1.5253	2.1060	2.2600	2.9532		2.6027	2.9268	1.3388	1.0810	3.3611	3.8846	2.2274
C6	1.5253	2.1060	2.2600	2.9532	2.6027		1.3388	2.9268	3.3611	1.0810	2.2274	3.8846
C7	2.1060	1.5253	2.9532	2.2600	2.9268	1.3388		2.6027	3.8846	2.2274	1.0810	3.3611
C8	2.1060	1.5253	2.9532	2.2600	1.3388	2.9268	2.6027		2.2274	3.8846	3.3611	1.0810
H9	2.3856	3.1864	2.9078	4.0128	1.0810	3.3611	3.8846	2.2274		3.8915	4.8135	2.8330
H10	2.3856	3.1864	2.9078	4.0128	3.3611	1.0810	2.2274	3.8846	3.8915		2.8330	4.8135
H11	3.1864	2.3856	4.0128	2.9078	3.8846	2.2274	1.0810	3.3611	4.8135	2.8330		3.8915
H12	3.1864	2.3856	4.0128	2.9078	2.2274	3.8846	3.3611	1.0810	2.8330	4.8135	3.8915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.121	C1	C2	H7	85.558
C1	C2	H8	85.558	C1	C5	H8	94.442
C1	C5	H9	131.750	C1	C6	H7	94.442
C1	C6	H10	131.750	C2	C1	C3	121.121
C2	C1	C5	85.558	C2	C1	C6	85.558
C2	H7	C6	94.442	C2	H7	H11	131.750
C2	H8	C5	94.442	C2	H8	H12	131.750
C3	C1	C5	118.793	C3	C1	C6	118.793
C4	C2	H7	118.793	C4	C2	H8	118.793
C5	C1	C6	117.116	C5	H8	H12	133.717
C6	H7	H11	133.717	H7	C6	H10	133.717
H8	C5	H9	133.717

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

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