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	hartrees
Energy at 0K	-231.880776
Energy at 298.15K
HF Energy	-231.880776
Nuclear repulsion energy	209.402639

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	3228	3094	9.99	282.28	0.04	0.07
2	A₁	3124	2995	39.53	157.08	0.14	0.25
3	A₁	1653	1584	0.15	33.96	0.06	0.11
4	A₁	1197	1148	5.94	20.16	0.15	0.27
5	A₁	1044	1001	1.70	10.44	0.67	0.80
6	A₁	968	928	5.46	9.76	0.30	0.46
7	A₁	893	856	0.03	5.18	0.68	0.81
8	A₁	820	786	85.95	4.98	0.09	0.17
9	A₁	391	375	5.67	9.96	0.62	0.76
10	A₂	3192	3060	0.00	176.83	0.75	0.86
11	A₂	1306	1252	0.00	7.56	0.75	0.86
12	A₂	1208	1158	0.00	9.95	0.75	0.86
13	A₂	975	935	0.00	0.29	0.75	0.86
14	A₂	933	894	0.00	0.77	0.75	0.86
15	A₂	793	760	0.00	2.49	0.75	0.86
16	A₂	340	326	0.00	2.17	0.75	0.86
17	B₁	3224	3091	50.29	69.96	0.75	0.86
18	B₁	1625	1558	9.44	1.69	0.75	0.86
19	B₁	1221	1170	1.42	1.83	0.75	0.86
20	B₁	1110	1064	0.43	0.13	0.75	0.86
21	B₁	1017	975	0.00	7.03	0.75	0.86
22	B₁	721	692	50.50	3.91	0.75	0.86
23	B₂	3194	3061	37.08	46.46	0.75	0.86
24	B₂	3117	2987	17.58	129.13	0.75	0.86
25	B₂	1307	1253	40.62	0.01	0.75	0.86
26	B₂	1169	1120	6.07	0.63	0.75	0.86
27	B₂	967	927	2.39	1.11	0.75	0.86
28	B₂	938	899	8.62	0.49	0.75	0.86
29	B₂	845	810	13.24	1.10	0.75	0.86
30	B₂	492	471	5.67	5.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.521
C2	0.000	-0.782	0.521
H3	0.000	1.341	1.459
H4	0.000	-1.341	1.459
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	-1.944	1.418	-0.710
H10	1.944	1.418	-0.710
H11	1.944	-1.418	-0.710
H12	-1.944	-1.418	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5638	1.0921	2.3212	1.5212	1.5212	2.0982	2.0982	2.3869	2.3869	3.1832	3.1832
C2	1.5638		2.3212	1.0921	2.0982	2.0982	1.5212	1.5212	3.1832	3.1832	2.3869	2.3869
H3	1.0921	2.3212		2.6828	2.2597	2.2597	2.9477	2.9477	2.9131	2.9131	4.0119	4.0119
H4	2.3212	1.0921	2.6828		2.9477	2.9477	2.2597	2.2597	4.0119	4.0119	2.9131	2.9131
C5	1.5212	2.0982	2.2597	2.9477		2.5965	2.9198	1.3355	1.0856	3.3574	3.8807	2.2286
C6	1.5212	2.0982	2.2597	2.9477	2.5965		1.3355	2.9198	3.3574	1.0856	2.2286	3.8807
C7	2.0982	1.5212	2.9477	2.2597	2.9198	1.3355		2.5965	3.8807	2.2286	1.0856	3.3574
C8	2.0982	1.5212	2.9477	2.2597	1.3355	2.9198	2.5965		2.2286	3.8807	3.3574	1.0856
H9	2.3869	3.1832	2.9131	4.0119	1.0856	3.3574	3.8807	2.2286		3.8874	4.8121	2.8363
H10	2.3869	3.1832	2.9131	4.0119	3.3574	1.0856	2.2286	3.8807	3.8874		2.8363	4.8121
H11	3.1832	2.3869	4.0119	2.9131	3.8807	2.2286	1.0856	3.3574	4.8121	2.8363		3.8874
H12	3.1832	2.3869	4.0119	2.9131	2.2286	3.8807	3.3574	1.0856	2.8363	4.8121	3.8874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.818	C1	C2	H7	85.697
C1	C2	H8	85.697	C1	C5	H8	94.303
C1	C5	H9	131.869	C1	C6	H7	94.303
C1	C6	H10	131.869	C2	C1	C3	120.818
C2	C1	C5	85.697	C2	C1	C6	85.697
C2	H7	C6	94.303	C2	H7	H11	131.869
C2	H8	C5	94.303	C2	H8	H12	131.869
C3	C1	C5	118.776	C3	C1	C6	118.776
C4	C2	H7	118.776	C4	C2	H8	118.776
C5	C1	C6	117.173	C5	H8	H12	133.725
C6	H7	H11	133.725	H7	C6	H10	133.725
H8	C5	H9	133.725

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

using model chemistry: PBE1PBE/6-311G*

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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Number	Element	Mulliken
1	C	-0.286
2	C	-0.286
3	H	0.224
4	H	0.224
5	C	-0.160
6	C	-0.160
7	C	-0.160
8	C	-0.160
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191

<r²>	118.109
(<r²>)^1/2	10.868

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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