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	hartrees
Energy at 0K	-231.913835
Energy at 298.15K
HF Energy	-231.913835
Nuclear repulsion energy	209.786479

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	3223	3097	7.45	299.44	0.04	0.07
2	A₁	3120	2999	26.45	161.35	0.11	0.20
3	A₁	1648	1584	0.13	41.35	0.04	0.08
4	A₁	1193	1147	5.36	22.56	0.14	0.25
5	A₁	1041	1000	1.73	9.67	0.62	0.77
6	A₁	966	929	5.64	11.56	0.26	0.41
7	A₁	888	853	0.17	4.82	0.61	0.76
8	A₁	826	794	77.85	4.41	0.05	0.09
9	A₁	391	376	4.74	7.75	0.58	0.74
10	A₂	3188	3064	0.00	173.83	0.75	0.86
11	A₂	1300	1250	0.00	6.37	0.75	0.86
12	A₂	1201	1154	0.00	10.78	0.75	0.86
13	A₂	974	936	0.00	0.19	0.75	0.86
14	A₂	948	911	0.00	0.96	0.75	0.86
15	A₂	792	761	0.00	2.20	0.75	0.86
16	A₂	341	327	0.00	1.63	0.75	0.86
17	B₁	3220	3095	36.96	71.50	0.75	0.86
18	B₁	1620	1557	10.83	1.20	0.75	0.86
19	B₁	1209	1162	1.59	1.30	0.75	0.86
20	B₁	1108	1064	0.31	0.05	0.75	0.86
21	B₁	1015	975	0.02	6.64	0.75	0.86
22	B₁	730	701	45.76	2.93	0.75	0.86
23	B₂	3190	3066	24.55	44.54	0.75	0.86
24	B₂	3114	2992	14.24	125.83	0.75	0.86
25	B₂	1306	1255	40.25	0.01	0.75	0.86
26	B₂	1167	1121	6.02	0.46	0.75	0.86
27	B₂	980	942	1.91	0.92	0.75	0.86
28	B₂	936	900	8.40	0.23	0.75	0.86
29	B₂	846	813	12.49	0.99	0.75	0.86
30	B₂	492	472	5.42	3.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.520
C2	0.000	-0.781	0.520
H3	0.000	1.343	1.454
H4	0.000	-1.343	1.454
C5	-1.296	0.666	-0.263
C6	1.296	0.666	-0.263
C7	1.296	-0.666	-0.263
C8	-1.296	-0.666	-0.263
H9	-1.941	1.415	-0.706
H10	1.941	1.415	-0.706
H11	1.941	-1.415	-0.706
H12	-1.941	-1.415	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5617	1.0896	2.3197	1.5186	1.5186	2.0947	2.0947	2.3820	2.3820	3.1771	3.1771
C2	1.5617		2.3197	1.0896	2.0947	2.0947	1.5186	1.5186	3.1771	3.1771	2.3820	2.3820
H3	1.0896	2.3197		2.6854	2.2551	2.2551	2.9435	2.9435	2.9049	2.9049	4.0049	4.0049
H4	2.3197	1.0896	2.6854		2.9435	2.9435	2.2551	2.2551	4.0049	4.0049	2.9049	2.9049
C5	1.5186	2.0947	2.2551	2.9435		2.5916	2.9142	1.3328	1.0830	3.3515	3.8736	2.2237
C6	1.5186	2.0947	2.2551	2.9435	2.5916		1.3328	2.9142	3.3515	1.0830	2.2237	3.8736
C7	2.0947	1.5186	2.9435	2.2551	2.9142	1.3328		2.5916	3.8736	2.2237	1.0830	3.3515
C8	2.0947	1.5186	2.9435	2.2551	1.3328	2.9142	2.5916		2.2237	3.8736	3.3515	1.0830
H9	2.3820	3.1771	2.9049	4.0049	1.0830	3.3515	3.8736	2.2237		3.8818	4.8040	2.8303
H10	2.3820	3.1771	2.9049	4.0049	3.3515	1.0830	2.2237	3.8736	3.8818		2.8303	4.8040
H11	3.1771	2.3820	4.0049	2.9049	3.8736	2.2237	1.0830	3.3515	4.8040	2.8303		3.8818
H12	3.1771	2.3820	4.0049	2.9049	2.2237	3.8736	3.3515	1.0830	2.8303	4.8040	3.8818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.039	C1	C2	H7	85.677
C1	C2	H8	85.677	C1	C5	H8	94.323
C1	C5	H9	131.848	C1	C6	H7	94.323
C1	C6	H10	131.848	C2	C1	C3	121.039
C2	C1	C5	85.677	C2	C1	C6	85.677
C2	H7	C6	94.323	C2	H7	H11	131.848
C2	H8	C5	94.323	C2	H8	H12	131.848
C3	C1	C5	118.751	C3	C1	C6	118.751
C4	C2	H7	118.751	C4	C2	H8	118.751
C5	C1	C6	117.133	C5	H8	H12	133.737
C6	H7	H11	133.737	H7	C6	H10	133.737
H8	C5	H9	133.737

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.023
2	C	-0.023
3	H	0.093
4	H	0.093
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115

<r²>	117.796
(<r²>)^1/2	10.853

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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