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	hartrees
Energy at 0K	-232.020411
Energy at 298.15K
HF Energy	-231.667511
Nuclear repulsion energy	209.310729

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	3226	3095	8.24	318.05	0.03	0.06
2	A₁	3127	3000	26.28	165.08	0.10	0.19
3	A₁	1608	1543	0.12	60.82	0.01	0.02
4	A₁	1177	1129	4.36	32.67	0.09	0.17
5	A₁	1038	995	2.34	7.23	0.57	0.73
6	A₁	952	913	6.69	12.48	0.20	0.33
7	A₁	865	830	0.66	3.98	0.49	0.66
8	A₁	820	787	76.77	4.35	0.03	0.05
9	A₁	390	374	4.93	4.01	0.52	0.69
10	A₂	3191	3061	0.00	167.42	0.75	0.86
11	A₂	1291	1239	0.00	4.81	0.75	0.86
12	A₂	1207	1158	0.00	9.67	0.75	0.86
13	A₂	962	923	0.00	0.31	0.75	0.86
14	A₂	940	902	0.00	2.11	0.75	0.86
15	A₂	789	757	0.00	1.89	0.75	0.86
16	A₂	337	324	0.00	0.76	0.75	0.86
17	B₁	3223	3092	36.11	67.03	0.75	0.86
18	B₁	1583	1519	14.38	0.06	0.75	0.86
19	B₁	1214	1164	2.16	1.48	0.75	0.86
20	B₁	1106	1061	0.39	0.03	0.75	0.86
21	B₁	1007	966	0.40	5.86	0.75	0.86
22	B₁	727	697	46.98	0.80	0.75	0.86
23	B₂	3193	3063	24.45	45.79	0.75	0.86
24	B₂	3120	2994	14.34	116.51	0.75	0.86
25	B₂	1304	1251	36.84	0.00	0.75	0.86
26	B₂	1163	1116	7.28	0.19	0.75	0.86
27	B₂	970	931	2.89	1.46	0.75	0.86
28	B₂	938	899	6.69	0.17	0.75	0.86
29	B₂	838	804	10.52	0.25	0.75	0.86
30	B₂	488	468	4.79	2.11	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	1.347	1.454
H4	0.000	-1.347	1.454
C5	-1.298	0.669	-0.264
C6	1.298	0.669	-0.264
C7	1.298	-0.669	-0.264
C8	-1.298	-0.669	-0.264
H9	-1.940	1.413	-0.710
H10	1.940	1.413	-0.710
H11	1.940	-1.413	-0.710
H12	-1.940	-1.413	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5726	1.0860	2.3270	1.5226	1.5226	2.1028	2.1028	2.3828	2.3828	3.1815	3.1815
C2	1.5726		2.3270	1.0860	2.1028	2.1028	1.5226	1.5226	3.1815	3.1815	2.3828	2.3828
H3	1.0860	2.3270		2.6933	2.2572	2.2572	2.9491	2.9491	2.9067	2.9067	4.0075	4.0075
H4	2.3270	1.0860	2.6933		2.9491	2.9491	2.2572	2.2572	4.0075	4.0075	2.9067	2.9067
C5	1.5226	2.1028	2.2572	2.9491		2.5954	2.9197	1.3375	1.0794	3.3521	3.8751	2.2237
C6	1.5226	2.1028	2.2572	2.9491	2.5954		1.3375	2.9197	3.3521	1.0794	2.2237	3.8751
C7	2.1028	1.5226	2.9491	2.2572	2.9197	1.3375		2.5954	3.8751	2.2237	1.0794	3.3521
C8	2.1028	1.5226	2.9491	2.2572	1.3375	2.9197	2.5954		2.2237	3.8751	3.3521	1.0794
H9	2.3828	3.1815	2.9067	4.0075	1.0794	3.3521	3.8751	2.2237		3.8806	4.8006	2.8261
H10	2.3828	3.1815	2.9067	4.0075	3.3521	1.0794	2.2237	3.8751	3.8806		2.8261	4.8006
H11	3.1815	2.3828	4.0075	2.9067	3.8751	2.2237	1.0794	3.3521	4.8006	2.8261		3.8806
H12	3.1815	2.3828	4.0075	2.9067	2.2237	3.8751	3.3521	1.0794	2.8261	4.8006	3.8806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.060	C1	C2	H7	85.571
C1	C2	H8	85.571	C1	C5	H8	94.429
C1	C5	H9	131.878	C1	C6	H7	94.429
C1	C6	H10	131.878	C2	C1	C3	121.060
C2	C1	C5	85.571	C2	C1	C6	85.571
C2	H7	C6	94.429	C2	H7	H11	131.878
C2	H8	C5	94.429	C2	H8	H12	131.878
C3	C1	C5	118.882	C3	C1	C6	118.882
C4	C2	H7	118.882	C4	C2	H8	118.882
C5	C1	C6	116.923	C5	H8	H12	133.592
C6	H7	H11	133.592	H7	C6	H10	133.592
H8	C5	H9	133.592

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

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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