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	hartrees
Energy at 0K	-232.028159
Energy at 298.15K
HF Energy	-232.028159
Nuclear repulsion energy	206.333878

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	3126	3126	11.26	363.53	0.03	0.07
2	A₁	3020	3020	35.78	191.11	0.11	0.20
3	A₁	1559	1559	0.06	72.16	0.01	0.02
4	A₁	1124	1124	3.89	33.65	0.10	0.18
5	A₁	990	990	2.49	8.56	0.66	0.80
6	A₁	899	899	4.57	12.61	0.19	0.32
7	A₁	819	819	0.62	4.44	0.49	0.65
8	A₁	768	768	77.05	3.68	0.02	0.03
9	A₁	373	373	5.10	5.63	0.53	0.69
10	A₂	3091	3091	0.00	211.29	0.75	0.86
11	A₂	1230	1230	0.00	6.08	0.75	0.86
12	A₂	1157	1157	0.00	11.14	0.75	0.86
13	A₂	910	910	0.00	1.54	0.75	0.86
14	A₂	867	867	0.00	1.74	0.75	0.86
15	A₂	760	760	0.00	1.71	0.75	0.86
16	A₂	327	327	0.00	0.76	0.75	0.86
17	B₁	3122	3122	49.50	83.48	0.75	0.86
18	B₁	1533	1533	17.84	0.18	0.75	0.86
19	B₁	1152	1152	1.57	2.78	0.75	0.86
20	B₁	1059	1059	0.20	0.32	0.75	0.86
21	B₁	955	955	0.54	5.97	0.75	0.86
22	B₁	676	676	46.02	1.36	0.75	0.86
23	B₂	3093	3093	35.11	56.14	0.75	0.86
24	B₂	3015	3015	19.06	139.89	0.75	0.86
25	B₂	1247	1247	35.52	0.01	0.75	0.86
26	B₂	1109	1109	7.01	0.14	0.75	0.86
27	B₂	910	910	7.37	0.16	0.75	0.86
28	B₂	889	889	0.59	1.16	0.75	0.86
29	B₂	789	789	10.62	0.24	0.75	0.86
30	B₂	467	467	4.07	2.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.798	0.526
C2	0.000	-0.798	0.526
H3	0.000	1.369	1.470
H4	0.000	-1.369	1.470
C5	-1.319	0.678	-0.266
C6	1.319	0.678	-0.266
C7	1.319	-0.678	-0.266
C8	-1.319	-0.678	-0.266
H9	-1.974	1.434	-0.715
H10	1.974	1.434	-0.715
H11	1.974	-1.434	-0.715
H12	-1.974	-1.434	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5962	1.1030	2.3639	1.5436	1.5436	2.1321	2.1321	2.4168	2.4168	3.2275	3.2275
C2	1.5962		2.3639	1.1030	2.1321	2.1321	1.5436	1.5436	3.2275	3.2275	2.4168	2.4168
H3	1.1030	2.3639		2.7388	2.2875	2.2875	2.9907	2.9907	2.9451	2.9451	4.0653	4.0653
H4	2.3639	1.1030	2.7388		2.9907	2.9907	2.2875	2.2875	4.0653	4.0653	2.9451	2.9451
C5	1.5436	2.1321	2.2875	2.9907		2.6381	2.9659	1.3552	1.0962	3.4081	3.9371	2.2555
C6	1.5436	2.1321	2.2875	2.9907	2.6381		1.3552	2.9659	3.4081	1.0962	2.2555	3.9371
C7	2.1321	1.5436	2.9907	2.2875	2.9659	1.3552		2.6381	3.9371	2.2555	1.0962	3.4081
C8	2.1321	1.5436	2.9907	2.2875	1.3552	2.9659	2.6381		2.2555	3.9371	3.4081	1.0962
H9	2.4168	3.2275	2.9451	4.0653	1.0962	3.4081	3.9371	2.2555		3.9474	4.8788	2.8671
H10	2.4168	3.2275	2.9451	4.0653	3.4081	1.0962	2.2555	3.9371	3.9474		2.8671	4.8788
H11	3.2275	2.4168	4.0653	2.9451	3.9371	2.2555	1.0962	3.4081	4.8788	2.8671		3.9474
H12	3.2275	2.4168	4.0653	2.9451	2.2555	3.9371	3.4081	1.0962	2.8671	4.8788	3.9474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.196	C1	C2	H7	85.524
C1	C2	H8	85.524	C1	C5	H8	94.476
C1	C5	H9	131.822	C1	C6	H7	94.476
C1	C6	H10	131.822	C2	C1	C3	121.196
C2	C1	C5	85.524	C2	C1	C6	85.524
C2	H7	C6	94.476	C2	H7	H11	131.822
C2	H8	C5	94.476	C2	H8	H12	131.822
C3	C1	C5	118.662	C3	C1	C6	118.662
C4	C2	H7	118.662	C4	C2	H8	118.662
C5	C1	C6	117.420	C5	H8	H12	133.602
C6	H7	H11	133.602	H7	C6	H10	133.602
H8	C5	H9	133.602

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

using model chemistry: BLYP/daug-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	1.169
2	C	1.169
3	H	-1.107
4	H	-1.107
5	C	0.826
6	C	0.826
7	C	0.826
8	C	0.826
9	H	-0.857
10	H	-0.857
11	H	-0.857
12	H	-0.857

<r²>	121.797
(<r²>)^1/2	11.036

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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