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	hartrees
Energy at 0K	-232.051974
Energy at 298.15K
HF Energy	-232.051974
Nuclear repulsion energy	206.932310

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	3111	3103	14.53	328.00	0.04	0.08
2	A₁	3011	3003	51.87	171.81	0.15	0.26
3	A₁	1568	1564	0.02	31.34	0.04	0.09
4	A₁	1131	1128	4.34	20.74	0.19	0.32
5	A₁	999	996	3.27	12.70	0.75	0.85
6	A₁	901	898	5.07	9.44	0.25	0.40
7	A₁	830	828	0.12	5.33	0.73	0.85
8	A₁	775	773	73.52	5.63	0.09	0.17
9	A₁	377	376	4.92	12.23	0.63	0.77
10	A₂	3077	3069	0.00	215.49	0.75	0.86
11	A₂	1238	1235	0.00	4.79	0.75	0.86
12	A₂	1168	1165	0.00	13.47	0.75	0.86
13	A₂	911	909	0.00	0.89	0.75	0.86
14	A₂	876	874	0.00	0.67	0.75	0.86
15	A₂	770	768	0.00	2.70	0.75	0.86
16	A₂	332	332	0.00	2.12	0.75	0.86
17	B₁	3107	3099	70.59	84.00	0.75	0.86
18	B₁	1542	1539	11.99	2.04	0.75	0.86
19	B₁	1165	1162	1.35	4.19	0.75	0.86
20	B₁	1062	1059	0.17	0.39	0.75	0.86
21	B₁	952	950	0.44	6.88	0.75	0.86
22	B₁	683	681	47.42	4.91	0.75	0.86
23	B₂	3078	3071	53.43	57.01	0.75	0.86
24	B₂	3004	2997	22.78	142.95	0.75	0.86
25	B₂	1255	1252	37.01	0.06	0.75	0.86
26	B₂	1120	1117	5.69	0.78	0.75	0.86
27	B₂	921	919	8.48	0.03	0.75	0.86
28	B₂	901	899	0.63	0.71	0.75	0.86
29	B₂	793	791	10.48	1.68	0.75	0.86
30	B₂	473	472	5.06	5.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.796	0.525
C2	0.000	-0.796	0.525
H3	0.000	1.362	1.466
H4	0.000	-1.362	1.466
C5	-1.318	0.674	-0.265
C6	1.318	0.674	-0.265
C7	1.318	-0.674	-0.265
C8	-1.318	-0.674	-0.265
H9	-1.969	1.427	-0.714
H10	1.969	1.427	-0.714
H11	1.969	-1.427	-0.714
H12	-1.969	-1.427	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5917	1.0985	2.3541	1.5414	1.5414	2.1260	2.1260	2.4101	2.4101	3.2174	3.2174
C2	1.5917		2.3541	1.0985	2.1260	2.1260	1.5414	1.5414	3.2174	3.2174	2.4101	2.4101
H3	1.0985	2.3541		2.7234	2.2823	2.2823	2.9796	2.9796	2.9384	2.9384	4.0506	4.0506
H4	2.3541	1.0985	2.7234		2.9796	2.9796	2.2823	2.2823	4.0506	4.0506	2.9384	2.9384
C5	1.5414	2.1260	2.2823	2.9796		2.6355	2.9599	1.3471	1.0921	3.4013	3.9261	2.2445
C6	1.5414	2.1260	2.2823	2.9796	2.6355		1.3471	2.9599	3.4013	1.0921	2.2445	3.9261
C7	2.1260	1.5414	2.9796	2.2823	2.9599	1.3471		2.6355	3.9261	2.2445	1.0921	3.4013
C8	2.1260	1.5414	2.9796	2.2823	1.3471	2.9599	2.6355		2.2445	3.9261	3.4013	1.0921
H9	2.4101	3.2174	2.9384	4.0506	1.0921	3.4013	3.9261	2.2445		3.9371	4.8628	2.8542
H10	2.4101	3.2174	2.9384	4.0506	3.4013	1.0921	2.2445	3.9261	3.9371		2.8542	4.8628
H11	3.2174	2.4101	4.0506	2.9384	3.9261	2.2445	1.0921	3.4013	4.8628	2.8542		3.9371
H12	3.2174	2.4101	4.0506	2.9384	2.2445	3.9261	3.4013	1.0921	2.8542	4.8628	3.9371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.004	C1	C2	H7	85.449
C1	C2	H8	85.449	C1	C5	H8	94.551
C1	C5	H9	131.709	C1	C6	H7	94.551
C1	C6	H10	131.709	C2	C1	C3	121.004
C2	C1	C5	85.449	C2	C1	C6	85.449
C2	H7	C6	94.551	C2	H7	H11	131.709
C2	H8	C5	94.551	C2	H8	H12	131.709
C3	C1	C5	118.702	C3	C1	C6	118.702
C4	C2	H7	118.702	C4	C2	H8	118.702
C5	C1	C6	117.507	C5	H8	H12	133.627
C6	H7	H11	133.627	H7	C6	H10	133.627
H8	C5	H9	133.627

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

using model chemistry: BLYP/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	-0.225
2	C	-0.225
3	H	0.193
4	H	0.193
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166

<r²>	120.880
(<r²>)^1/2	10.995

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

using model chemistry: BLYP/6-311G*

States and conformations

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