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	hartrees
Energy at 0K	-232.009148
Energy at 298.15K
HF Energy	-231.665704
Nuclear repulsion energy	209.344403

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	3090	8.14	300.06	0.04	0.07
2	A₁	3133	2994	28.46	157.83	0.11	0.20
3	A₁	1613	1542	0.08	32.71	0.04	0.07
4	A₁	1182	1130	4.45	24.19	0.14	0.25
5	A₁	1042	996	2.49	9.15	0.70	0.82
6	A₁	953	911	6.49	11.52	0.21	0.35
7	A₁	869	830	0.40	4.76	0.69	0.82
8	A₁	821	785	72.57	4.87	0.03	0.06
9	A₁	392	375	4.49	7.69	0.59	0.74
10	A₂	3198	3056	0.00	172.49	0.75	0.86
11	A₂	1299	1242	0.00	4.27	0.75	0.86
12	A₂	1210	1156	0.00	11.29	0.75	0.86
13	A₂	964	922	0.00	0.23	0.75	0.86
14	A₂	938	896	0.00	1.24	0.75	0.86
15	A₂	793	758	0.00	2.42	0.75	0.86
16	A₂	339	324	0.00	1.64	0.75	0.86
17	B₁	3230	3087	38.63	72.73	0.75	0.86
18	B₁	1588	1518	10.76	1.10	0.75	0.86
19	B₁	1214	1161	2.30	1.43	0.75	0.86
20	B₁	1109	1060	0.34	0.00	0.75	0.86
21	B₁	1007	963	0.33	6.78	0.75	0.86
22	B₁	727	695	45.15	2.80	0.75	0.86
23	B₂	3200	3058	25.67	45.86	0.75	0.86
24	B₂	3126	2988	14.89	121.68	0.75	0.86
25	B₂	1311	1253	36.23	0.02	0.75	0.86
26	B₂	1171	1119	6.80	0.52	0.75	0.86
27	B₂	968	926	3.94	0.67	0.75	0.86
28	B₂	940	898	5.63	0.24	0.75	0.86
29	B₂	840	803	10.33	0.92	0.75	0.86
30	B₂	491	469	5.17	3.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.523
C2	0.000	-0.786	0.523
H3	0.000	1.348	1.451
H4	0.000	-1.348	1.451
C5	-1.298	0.668	-0.264
C6	1.298	0.668	-0.264
C7	1.298	-0.668	-0.264
C8	-1.298	-0.668	-0.264
H9	-1.940	1.413	-0.709
H10	1.940	1.413	-0.709
H11	1.940	-1.413	-0.709
H12	-1.940	-1.413	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5719	1.0853	2.3274	1.5226	1.5226	2.1024	2.1024	2.3821	2.3821	3.1805	3.1805
C2	1.5719		2.3274	1.0853	2.1024	2.1024	1.5226	1.5226	3.1805	3.1805	2.3821	2.3821
H3	1.0853	2.3274		2.6969	2.2561	2.2561	2.9488	2.9488	2.9041	2.9041	4.0067	4.0067
H4	2.3274	1.0853	2.6969		2.9488	2.9488	2.2561	2.2561	4.0067	4.0067	2.9041	2.9041
C5	1.5226	2.1024	2.2561	2.9488		2.5961	2.9202	1.3370	1.0788	3.3523	3.8750	2.2229
C6	1.5226	2.1024	2.2561	2.9488	2.5961		1.3370	2.9202	3.3523	1.0788	2.2229	3.8750
C7	2.1024	1.5226	2.9488	2.2561	2.9202	1.3370		2.5961	3.8750	2.2229	1.0788	3.3523
C8	2.1024	1.5226	2.9488	2.2561	1.3370	2.9202	2.5961		2.2229	3.8750	3.3523	1.0788
H9	2.3821	3.1805	2.9041	4.0067	1.0788	3.3523	3.8750	2.2229		3.8805	4.8001	2.8254
H10	2.3821	3.1805	2.9041	4.0067	3.3523	1.0788	2.2229	3.8750	3.8805		2.8254	4.8001
H11	3.1805	2.3821	4.0067	2.9041	3.8750	2.2229	1.0788	3.3523	4.8001	2.8254		3.8805
H12	3.1805	2.3821	4.0067	2.9041	2.2229	3.8750	3.3523	1.0788	2.8254	4.8001	3.8805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.218	C1	C2	H7	85.577
C1	C2	H8	85.577	C1	C5	H8	94.423
C1	C5	H9	131.858	C1	C6	H7	94.423
C1	C6	H10	131.858	C2	C1	C3	121.218
C2	C1	C5	85.577	C2	C1	C6	85.577
C2	H7	C6	94.423	C2	H7	H11	131.858
C2	H8	C5	94.423	C2	H8	H12	131.858
C3	C1	C5	118.824	C3	C1	C6	118.824
C4	C2	H7	118.824	C4	C2	H8	118.824
C5	C1	C6	116.968	C5	H8	H12	133.618
C6	H7	H11	133.618	H7	C6	H10	133.618
H8	C5	H9	133.618

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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