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	hartrees
Energy at 0K	-232.213783
Energy at 298.15K
HF Energy	-232.213783
Nuclear repulsion energy	209.129577

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	3194	3194	10.44	323.83	0.03	0.07
2	A₁	3089	3089	32.48	168.65	0.11	0.20
3	A₁	1618	1618	0.14	66.39	0.01	0.02
4	A₁	1182	1182	4.54	30.93	0.11	0.19
5	A₁	1039	1039	2.29	8.18	0.56	0.72
6	A₁	949	949	7.78	12.44	0.21	0.34
7	A₁	878	878	0.62	4.16	0.50	0.67
8	A₁	822	822	77.64	4.75	0.03	0.06
9	A₁	387	387	4.61	4.47	0.53	0.69
10	A₂	3159	3159	0.00	187.05	0.75	0.86
11	A₂	1291	1291	0.00	5.63	0.75	0.86
12	A₂	1198	1198	0.00	10.86	0.75	0.86
13	A₂	960	960	0.00	0.33	0.75	0.86
14	A₂	937	937	0.00	2.27	0.75	0.86
15	A₂	784	784	0.00	1.95	0.75	0.86
16	A₂	333	333	0.00	0.83	0.75	0.86
17	B₁	3191	3191	46.83	74.43	0.75	0.86
18	B₁	1590	1590	17.57	0.07	0.75	0.86
19	B₁	1198	1198	2.19	1.74	0.75	0.86
20	B₁	1105	1105	0.17	0.08	0.75	0.86
21	B₁	1001	1001	0.35	6.07	0.75	0.86
22	B₁	727	727	48.63	1.09	0.75	0.86
23	B₂	3161	3161	34.98	49.21	0.75	0.86
24	B₂	3082	3082	18.19	129.83	0.75	0.86
25	B₂	1305	1305	37.70	0.00	0.75	0.86
26	B₂	1164	1164	6.23	0.17	0.75	0.86
27	B₂	969	969	3.45	1.27	0.75	0.86
28	B₂	926	926	6.63	0.28	0.75	0.86
29	B₂	835	835	10.24	0.35	0.75	0.86
30	B₂	486	486	4.78	2.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.525
C2	0.000	-0.784	0.525
H3	0.000	1.350	1.456
H4	0.000	-1.350	1.456
C5	-1.299	0.668	-0.265
C6	1.299	0.668	-0.265
C7	1.299	-0.668	-0.265
C8	-1.299	-0.668	-0.265
H9	-1.941	1.418	-0.711
H10	1.941	1.418	-0.711
H11	1.941	-1.418	-0.711
H12	-1.941	-1.418	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5688	1.0900	2.3291	1.5248	1.5248	2.1029	2.1029	2.3869	2.3869	3.1855	3.1855
C2	1.5688		2.3291	1.0900	2.1029	2.1029	1.5248	1.5248	3.1855	3.1855	2.3869	2.3869
H3	1.0900	2.3291		2.7005	2.2619	2.2619	2.9540	2.9540	2.9104	2.9104	4.0164	4.0164
H4	2.3291	1.0900	2.7005		2.9540	2.9540	2.2619	2.2619	4.0164	4.0164	2.9104	2.9104
C5	1.5248	2.1029	2.2619	2.9540		2.5983	2.9220	1.3368	1.0833	3.3556	3.8797	2.2284
C6	1.5248	2.1029	2.2619	2.9540	2.5983		1.3368	2.9220	3.3556	1.0833	2.2284	3.8797
C7	2.1029	1.5248	2.9540	2.2619	2.9220	1.3368		2.5983	3.8797	2.2284	1.0833	3.3556
C8	2.1029	1.5248	2.9540	2.2619	1.3368	2.9220	2.5983		2.2284	3.8797	3.3556	1.0833
H9	2.3869	3.1855	2.9104	4.0164	1.0833	3.3556	3.8797	2.2284		3.8819	4.8080	2.8368
H10	2.3869	3.1855	2.9104	4.0164	3.3556	1.0833	2.2284	3.8797	3.8819		2.8368	4.8080
H11	3.1855	2.3869	4.0164	2.9104	3.8797	2.2284	1.0833	3.3556	4.8080	2.8368		3.8819
H12	3.1855	2.3869	4.0164	2.9104	2.2284	3.8797	3.3556	1.0833	2.8368	4.8080	3.8819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.275	C1	C2	H7	85.636
C1	C2	H8	85.636	C1	C5	H8	94.364
C1	C5	H9	131.716	C1	C6	H7	94.364
C1	C6	H10	131.716	C2	C1	C3	121.275
C2	C1	C5	85.636	C2	C1	C6	85.636
C2	H7	C6	94.364	C2	H7	H11	131.716
C2	H8	C5	94.364	C2	H8	H12	131.716
C3	C1	C5	118.830	C3	C1	C6	118.830
C4	C2	H7	118.830	C4	C2	H8	118.830
C5	C1	C6	116.861	C5	H8	H12	133.816
C6	H7	H11	133.816	H7	C6	H10	133.816
H8	C5	H9	133.816

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.260
2	C	-0.260
3	H	0.034
4	H	0.034
5	C	0.017
6	C	0.017
7	C	0.017
8	C	0.017
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.096

<r²>	118.512
(<r²>)^1/2	10.886

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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