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	hartrees
Energy at 0K	-232.143372
Energy at 298.15K
HF Energy	-232.143372
Nuclear repulsion energy	209.824329

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	3228	7.68	308.52	0.03	0.06
2	A₁	3124	3124	25.53	165.49	0.11	0.19
3	A₁	1645	1645	0.18	69.68	0.01	0.02
4	A₁	1193	1193	5.11	29.15	0.10	0.18
5	A₁	1043	1043	1.73	8.57	0.48	0.65
6	A₁	964	964	6.54	12.20	0.24	0.38
7	A₁	886	886	0.40	3.99	0.41	0.58
8	A₁	827	827	80.84	3.91	0.03	0.06
9	A₁	392	392	5.03	4.23	0.52	0.69
10	A₂	3194	3194	0.00	167.68	0.75	0.86
11	A₂	1301	1301	0.00	6.23	0.75	0.86
12	A₂	1204	1204	0.00	9.58	0.75	0.86
13	A₂	974	974	0.00	0.17	0.75	0.86
14	A₂	951	951	0.00	1.78	0.75	0.86
15	A₂	793	793	0.00	1.83	0.75	0.86
16	A₂	341	341	0.00	0.81	0.75	0.86
17	B₁	3225	3225	34.74	64.97	0.75	0.86
18	B₁	1618	1618	14.21	0.08	0.75	0.86
19	B₁	1211	1211	1.72	1.37	0.75	0.86
20	B₁	1109	1109	0.35	0.00	0.75	0.86
21	B₁	1014	1014	0.10	5.90	0.75	0.86
22	B₁	732	732	47.32	0.92	0.75	0.86
23	B₂	3195	3195	24.13	44.04	0.75	0.86
24	B₂	3118	3118	14.36	119.59	0.75	0.86
25	B₂	1309	1309	40.12	0.00	0.75	0.86
26	B₂	1169	1169	6.77	0.16	0.75	0.86
27	B₂	984	984	1.90	1.63	0.75	0.86
28	B₂	939	939	7.96	0.14	0.75	0.86
29	B₂	846	846	12.43	0.33	0.75	0.86
30	B₂	492	492	5.10	2.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.521
C2	0.000	-0.781	0.521
H3	0.000	1.344	1.452
H4	0.000	-1.344	1.452
C5	-1.296	0.666	-0.264
C6	1.296	0.666	-0.264
C7	1.296	-0.666	-0.264
C8	-1.296	-0.666	-0.264
H9	-1.940	1.413	-0.706
H10	1.940	1.413	-0.706
H11	1.940	-1.413	-0.706
H12	-1.940	-1.413	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5628	1.0880	2.3203	1.5190	1.5190	2.0950	2.0950	2.3808	2.3808	3.1758	3.1758
C2	1.5628		2.3203	1.0880	2.0950	2.0950	1.5190	1.5190	3.1758	3.1758	2.3808	2.3808
H3	1.0880	2.3203		2.6873	2.2543	2.2543	2.9430	2.9430	2.9030	2.9030	4.0029	4.0029
H4	2.3203	1.0880	2.6873		2.9430	2.9430	2.2543	2.2543	4.0029	4.0029	2.9030	2.9030
C5	1.5190	2.0950	2.2543	2.9430		2.5913	2.9136	1.3320	1.0815	3.3502	3.8715	2.2214
C6	1.5190	2.0950	2.2543	2.9430	2.5913		1.3320	2.9136	3.3502	1.0815	2.2214	3.8715
C7	2.0950	1.5190	2.9430	2.2543	2.9136	1.3320		2.5913	3.8715	2.2214	1.0815	3.3502
C8	2.0950	1.5190	2.9430	2.2543	1.3320	2.9136	2.5913		2.2214	3.8715	3.3502	1.0815
H9	2.3808	3.1758	2.9030	4.0029	1.0815	3.3502	3.8715	2.2214		3.8799	4.8004	2.8267
H10	2.3808	3.1758	2.9030	4.0029	3.3502	1.0815	2.2214	3.8715	3.8799		2.8267	4.8004
H11	3.1758	2.3808	4.0029	2.9030	3.8715	2.2214	1.0815	3.3502	4.8004	2.8267		3.8799
H12	3.1758	2.3808	4.0029	2.9030	2.2214	3.8715	3.3502	1.0815	2.8267	4.8004	3.8799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.115	C1	C2	H7	85.643
C1	C2	H8	85.643	C1	C5	H8	94.357
C1	C5	H9	131.837	C1	C6	H7	94.357
C1	C6	H10	131.837	C2	C1	C3	121.115
C2	C1	C5	85.643	C2	C1	C6	85.643
C2	H7	C6	94.357	C2	H7	H11	131.837
C2	H8	C5	94.357	C2	H8	H12	131.837
C3	C1	C5	118.772	C3	C1	C6	118.772
C4	C2	H7	118.772	C4	C2	H8	118.772
C5	C1	C6	117.079	C5	H8	H12	133.713
C6	H7	H11	133.713	H7	C6	H10	133.713
H8	C5	H9	133.713

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

using model chemistry: mPW1PW91/daug-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	0.018
2	C	0.018
3	H	0.378
4	H	0.378
5	C	-0.784
6	C	-0.784
7	C	-0.784
8	C	-0.784
9	H	0.586
10	H	0.586
11	H	0.586
12	H	0.586

<r²>	117.835
(<r²>)^1/2	10.855

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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