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	hartrees
Energy at 0K	-231.873522
Energy at 298.15K
HF Energy	-231.597592
Nuclear repulsion energy	208.763731

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	3261	3261	8.37	269.93	0.03	0.06
2	A₁	3152	3152	34.87	140.52	0.15	0.25
3	A₁	1637	1637	0.05	21.34	0.05	0.10
4	A₁	1198	1198	3.65	18.29	0.22	0.36
5	A₁	1057	1057	2.38	16.36	0.74	0.85
6	A₁	965	965	6.44	12.06	0.25	0.40
7	A₁	884	884	0.28	6.77	0.74	0.85
8	A₁	825	825	63.65	6.06	0.14	0.25
9	A₁	396	396	3.15	12.72	0.64	0.78
10	A₂	3228	3228	0.00	163.13	0.75	0.86
11	A₂	1319	1319	0.00	5.26	0.75	0.86
12	A₂	1226	1226	0.00	12.84	0.75	0.86
13	A₂	976	976	0.00	0.27	0.75	0.86
14	A₂	929	929	0.00	0.06	0.75	0.86
15	A₂	791	791	0.00	3.60	0.75	0.86
16	A₂	335	335	0.00	2.78	0.75	0.86
17	B₁	3258	3258	46.21	57.59	0.75	0.86
18	B₁	1612	1612	8.81	2.00	0.75	0.86
19	B₁	1239	1239	2.78	3.52	0.75	0.86
20	B₁	1122	1122	0.00	0.02	0.75	0.86
21	B₁	1022	1022	0.29	9.86	0.75	0.86
22	B₁	732	732	37.95	5.26	0.75	0.86
23	B₂	3230	3230	27.46	44.11	0.75	0.86
24	B₂	3145	3145	17.55	114.52	0.75	0.86
25	B₂	1326	1326	32.12	0.02	0.75	0.86
26	B₂	1183	1183	5.00	0.94	0.75	0.86
27	B₂	962	962	6.01	0.20	0.75	0.86
28	B₂	935	935	4.97	0.46	0.75	0.86
29	B₂	846	846	6.68	2.32	0.75	0.86
30	B₂	493	493	6.06	6.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.522
C2	0.000	-0.786	0.522
H3	0.000	1.348	1.456
H4	0.000	-1.348	1.456
C5	-1.303	0.671	-0.264
C6	1.303	0.671	-0.264
C7	1.303	-0.671	-0.264
C8	-1.303	-0.671	-0.264
H9	-1.946	1.419	-0.710
H10	1.946	1.419	-0.710
H11	1.946	-1.419	-0.710
H12	-1.946	-1.419	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5720	1.0901	2.3296	1.5259	1.5259	2.1069	2.1069	2.3888	2.3888	3.1888	3.1888
C2	1.5720		2.3296	1.0901	2.1069	2.1069	1.5259	1.5259	3.1888	3.1888	2.3888	2.3888
H3	1.0901	2.3296		2.6964	2.2614	2.2614	2.9553	2.9553	2.9128	2.9128	4.0172	4.0172
H4	2.3296	1.0901	2.6964		2.9553	2.9553	2.2614	2.2614	4.0172	4.0172	2.9128	2.9128
C5	1.5259	2.1069	2.2614	2.9553		2.6058	2.9313	1.3425	1.0827	3.3637	3.8891	2.2322
C6	1.5259	2.1069	2.2614	2.9553	2.6058		1.3425	2.9313	3.3637	1.0827	2.2322	3.8891
C7	2.1069	1.5259	2.9553	2.2614	2.9313	1.3425		2.6058	3.8891	2.2322	1.0827	3.3637
C8	2.1069	1.5259	2.9553	2.2614	1.3425	2.9313	2.6058		2.2322	3.8891	3.3637	1.0827
H9	2.3888	3.1888	2.9128	4.0172	1.0827	3.3637	3.8891	2.2322		3.8921	4.8172	2.8385
H10	2.3888	3.1888	2.9128	4.0172	3.3637	1.0827	2.2322	3.8891	3.8921		2.8385	4.8172
H11	3.1888	2.3888	4.0172	2.9128	3.8891	2.2322	1.0827	3.3637	4.8172	2.8385		3.8921
H12	3.1888	2.3888	4.0172	2.9128	2.2322	3.8891	3.3637	1.0827	2.8385	4.8172	3.8921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.048	C1	C2	H7	85.686
C1	C2	H8	85.686	C1	C5	H8	94.314
C1	C5	H9	131.875	C1	C6	H7	94.314
C1	C6	H10	131.875	C2	C1	C3	121.048
C2	C1	C5	85.686	C2	C1	C6	85.686
C2	H7	C6	94.314	C2	H7	H11	131.875
C2	H8	C5	94.314	C2	H8	H12	131.875
C3	C1	C5	118.691	C3	C1	C6	118.691
C4	C2	H7	118.691	C4	C2	H8	118.691
C5	C1	C6	117.263	C5	H8	H12	133.698
C6	H7	H11	133.698	H7	C6	H10	133.698
H8	C5	H9	133.698

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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=FULLultrafine/6-31G**

States and conformations

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