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	hartrees
Energy at 0K	-232.140141
Energy at 298.15K
HF Energy	-232.140141
Nuclear repulsion energy	207.922262

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	3209	3114	8.96	322.33	0.03	0.06
2	A₁	3103	3011	32.02	175.02	0.11	0.19
3	A₁	1622	1574	0.12	72.30	0.01	0.02
4	A₁	1170	1136	4.42	31.38	0.10	0.18
5	A₁	1027	997	1.70	8.43	0.54	0.70
6	A₁	940	913	6.46	12.91	0.22	0.36
7	A₁	858	832	0.35	4.47	0.47	0.64
8	A₁	802	778	81.87	4.04	0.03	0.06
9	A₁	384	373	5.51	4.58	0.52	0.69
10	A₂	3175	3081	0.00	181.72	0.75	0.86
11	A₂	1281	1243	0.00	6.67	0.75	0.86
12	A₂	1201	1165	0.00	9.13	0.75	0.86
13	A₂	949	921	0.00	0.96	0.75	0.86
14	A₂	904	878	0.00	1.79	0.75	0.86
15	A₂	784	761	0.00	2.18	0.75	0.86
16	A₂	336	326	0.00	0.87	0.75	0.86
17	B₁	3206	3111	39.26	72.64	0.75	0.86
18	B₁	1595	1547	15.68	0.09	0.75	0.86
19	B₁	1201	1165	2.20	1.67	0.75	0.86
20	B₁	1094	1061	0.37	0.01	0.75	0.86
21	B₁	995	965	0.43	6.46	0.75	0.86
22	B₁	707	686	47.20	0.76	0.75	0.86
23	B₂	3177	3083	27.40	49.01	0.75	0.86
24	B₂	3097	3005	17.60	126.83	0.75	0.86
25	B₂	1289	1251	38.85	0.00	0.75	0.86
26	B₂	1151	1117	7.01	0.14	0.75	0.86
27	B₂	942	914	5.88	0.92	0.75	0.86
28	B₂	927	899	2.67	1.10	0.75	0.86
29	B₂	825	800	12.05	0.18	0.75	0.86
30	B₂	486	472	4.77	2.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.790	0.524
C2	0.000	-0.790	0.524
H3	0.000	1.358	1.462
H4	0.000	-1.358	1.462
C5	-1.308	0.672	-0.265
C6	1.308	0.672	-0.265
C7	1.308	-0.672	-0.265
C8	-1.308	-0.672	-0.265
H9	-1.960	1.424	-0.711
H10	1.960	1.424	-0.711
H11	1.960	-1.424	-0.711
H12	-1.960	-1.424	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5797	1.0966	2.3437	1.5322	1.5322	2.1146	2.1146	2.4019	2.4019	3.2043	3.2043
C2	1.5797		2.3437	1.0966	2.1146	2.1146	1.5322	1.5322	3.2043	3.2043	2.4019	2.4019
H3	1.0966	2.3437		2.7159	2.2722	2.2722	2.9690	2.9690	2.9271	2.9271	4.0376	4.0376
H4	2.3437	1.0966	2.7159		2.9690	2.9690	2.2722	2.2722	4.0376	4.0376	2.9271	2.9271
C5	1.5322	2.1146	2.2722	2.9690		2.6166	2.9418	1.3445	1.0903	3.3832	3.9083	2.2400
C6	1.5322	2.1146	2.2722	2.9690	2.6166		1.3445	2.9418	3.3832	1.0903	2.2400	3.9083
C7	2.1146	1.5322	2.9690	2.2722	2.9418	1.3445		2.6166	3.9083	2.2400	1.0903	3.3832
C8	2.1146	1.5322	2.9690	2.2722	1.3445	2.9418	2.6166		2.2400	3.9083	3.3832	1.0903
H9	2.4019	3.2043	2.9271	4.0376	1.0903	3.3832	3.9083	2.2400		3.9200	4.8451	2.8476
H10	2.4019	3.2043	2.9271	4.0376	3.3832	1.0903	2.2400	3.9083	3.9200		2.8476	4.8451
H11	3.2043	2.4019	4.0376	2.9271	3.9083	2.2400	1.0903	3.3832	4.8451	2.8476		3.9200
H12	3.2043	2.4019	4.0376	2.9271	2.2400	3.9083	3.3832	1.0903	2.8476	4.8451	3.9200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.203	C1	C2	H7	85.598
C1	C2	H8	85.598	C1	C5	H8	94.402
C1	C5	H9	131.931	C1	C6	H7	94.402
C1	C6	H10	131.931	C2	C1	C3	121.203
C2	C1	C5	85.598	C2	C1	C6	85.598
C2	H7	C6	94.402	C2	H7	H11	131.931
C2	H8	C5	94.402	C2	H8	H12	131.931
C3	C1	C5	118.689	C3	C1	C6	118.689
C4	C2	H7	118.689	C4	C2	H8	118.689
C5	C1	C6	117.275	C5	H8	H12	133.573
C6	H7	H11	133.573	H7	C6	H10	133.573
H8	C5	H9	133.573

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.047
2	C	1.047
3	H	-0.646
4	H	-0.646
5	C	0.301
6	C	0.301
7	C	0.301
8	C	0.301
9	H	-0.502
10	H	-0.502
11	H	-0.502
12	H	-0.502

<r²>	120.033
(<r²>)^1/2	10.956

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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