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	hartrees
Energy at 0K	-232.081070
Energy at 298.15K
HF Energy	-232.081070
Nuclear repulsion energy	207.431312

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	3119	3102	10.69	336.96	0.04	0.07
2	A₁	3014	2997	31.30	178.50	0.11	0.20
3	A₁	1562	1554	0.07	66.04	0.01	0.02
4	A₁	1131	1125	4.00	32.13	0.11	0.20
5	A₁	999	993	3.16	7.64	0.68	0.81
6	A₁	901	896	6.63	10.85	0.18	0.30
7	A₁	824	820	0.48	4.48	0.59	0.74
8	A₁	784	780	74.26	4.59	0.03	0.06
9	A₁	379	377	4.87	5.01	0.52	0.69
10	A₂	3086	3069	0.00	198.41	0.75	0.86
11	A₂	1239	1232	0.00	4.08	0.75	0.86
12	A₂	1163	1157	0.00	12.24	0.75	0.86
13	A₂	915	910	0.00	0.20	0.75	0.86
14	A₂	896	891	0.00	3.19	0.75	0.86
15	A₂	767	762	0.00	2.10	0.75	0.86
16	A₂	332	330	0.00	0.71	0.75	0.86
17	B₁	3116	3098	47.18	80.40	0.75	0.86
18	B₁	1537	1528	17.74	0.10	0.75	0.86
19	B₁	1156	1150	1.31	2.64	0.75	0.86
20	B₁	1066	1060	0.22	0.49	0.75	0.86
21	B₁	952	946	0.65	5.24	0.75	0.86
22	B₁	693	690	46.49	1.14	0.75	0.86
23	B₂	3088	3071	33.63	52.84	0.75	0.86
24	B₂	3008	2991	17.96	133.22	0.75	0.86
25	B₂	1259	1252	35.15	0.00	0.75	0.86
26	B₂	1121	1115	7.41	0.17	0.75	0.86
27	B₂	933	927	4.38	1.14	0.75	0.86
28	B₂	907	902	4.05	0.39	0.75	0.86
29	B₂	796	792	10.11	0.35	0.75	0.86
30	B₂	470	468	4.28	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.525
C2	0.000	-0.795	0.525
H3	0.000	1.363	1.461
H4	0.000	-1.363	1.461
C5	-1.313	0.672	-0.266
C6	1.313	0.672	-0.266
C7	1.313	-0.672	-0.266
C8	-1.313	-0.672	-0.266
H9	-1.962	1.424	-0.711
H10	1.962	1.424	-0.711
H11	1.962	-1.424	-0.711
H12	-1.962	-1.424	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5902	1.0948	2.3524	1.5378	1.5378	2.1220	2.1220	2.4022	2.4022	3.2092	3.2092
C2	1.5902		2.3524	1.0948	2.1220	2.1220	1.5378	1.5378	3.2092	3.2092	2.4022	2.4022
H3	1.0948	2.3524		2.7263	2.2765	2.2765	2.9745	2.9745	2.9271	2.9271	4.0412	4.0412
H4	2.3524	1.0948	2.7263		2.9745	2.9745	2.2765	2.2765	4.0412	4.0412	2.9271	2.9271
C5	1.5378	2.1220	2.2765	2.9745		2.6268	2.9509	1.3444	1.0879	3.3897	3.9139	2.2387
C6	1.5378	2.1220	2.2765	2.9745	2.6268		1.3444	2.9509	3.3897	1.0879	2.2387	3.9139
C7	2.1220	1.5378	2.9745	2.2765	2.9509	1.3444		2.6268	3.9139	2.2387	1.0879	3.3897
C8	2.1220	1.5378	2.9745	2.2765	1.3444	2.9509	2.6268		2.2387	3.9139	3.3897	1.0879
H9	2.4022	3.2092	2.9271	4.0412	1.0879	3.3897	3.9139	2.2387		3.9235	4.8480	2.8476
H10	2.4022	3.2092	2.9271	4.0412	3.3897	1.0879	2.2387	3.9139	3.9235		2.8476	4.8480
H11	3.2092	2.4022	4.0412	2.9271	3.9139	2.2387	1.0879	3.3897	4.8480	2.8476		3.9235
H12	3.2092	2.4022	4.0412	2.9271	2.2387	3.9139	3.3897	1.0879	2.8476	4.8480	3.9235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.256	C1	C2	H7	85.416
C1	C2	H8	85.416	C1	C5	H8	94.584
C1	C5	H9	131.620	C1	C6	H7	94.584
C1	C6	H10	131.620	C2	C1	C3	121.256
C2	C1	C5	85.416	C2	C1	C6	85.416
C2	H7	C6	94.584	C2	H7	H11	131.620
C2	H8	C5	94.584	C2	H8	H12	131.620
C3	C1	C5	118.739	C3	C1	C6	118.739
C4	C2	H7	118.739	C4	C2	H8	118.739
C5	C1	C6	117.319	C5	H8	H12	133.696
C6	H7	H11	133.696	H7	C6	H10	133.696
H8	C5	H9	133.696

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.293
2	C	-0.293
3	H	0.117
4	H	0.117
5	C	-0.076
6	C	-0.076
7	C	-0.076
8	C	-0.076
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164

<r²>	120.670
(<r²>)^1/2	10.985

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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