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	hartrees
Energy at 0K	-36.295504
Energy at 298.15K
HF Energy	-36.295504
Nuclear repulsion energy	105.752898

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	3377	3050	11.97	250.99	0.04	0.07
2	A₁	3268	2953	66.33	146.90	0.14	0.24
3	A₁	1743	1575	0.24	52.18	0.08	0.15
4	A₁	1306	1180	4.42	30.11	0.13	0.22
5	A₁	1141	1031	0.45	14.75	0.50	0.66
6	A₁	1026	927	32.81	11.93	0.27	0.42
7	A₁	945	854	0.05	5.67	0.68	0.81
8	A₁	886	801	93.61	9.49	0.05	0.09
9	A₁	417	377	6.30	7.68	0.55	0.71
10	A₂	3342	3020	0.00	157.94	0.75	0.86
11	A₂	1428	1290	0.00	8.80	0.75	0.86
12	A₂	1318	1191	0.00	7.89	0.75	0.86
13	A₂	1044	943	0.00	1.30	0.75	0.86
14	A₂	1022	923	0.00	1.65	0.75	0.86
15	A₂	854	771	0.00	3.81	0.75	0.86
16	A₂	358	323	0.00	2.76	0.75	0.86
17	B₁	3374	3048	52.84	62.48	0.75	0.86
18	B₁	1712	1547	15.86	0.53	0.75	0.86
19	B₁	1350	1220	11.18	0.10	0.75	0.86
20	B₁	1186	1071	0.19	0.16	0.75	0.86
21	B₁	1073	969	1.83	9.87	0.75	0.86
22	B₁	795	718	52.22	2.25	0.75	0.86
23	B₂	3344	3021	46.50	42.83	0.75	0.86
24	B₂	3258	2943	34.56	127.03	0.75	0.86
25	B₂	1417	1280	41.74	0.00	0.75	0.86
26	B₂	1283	1159	5.01	0.81	0.75	0.86
27	B₂	1063	961	3.33	4.49	0.75	0.86
28	B₂	1018	920	6.01	0.17	0.75	0.86
29	B₂	912	824	9.92	0.91	0.75	0.86
30	B₂	537	485	7.26	4.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.528
C2	0.000	-0.782	0.528
H3	0.000	1.354	1.449
H4	0.000	-1.354	1.449
C5	-1.307	0.666	-0.267
C6	1.307	0.666	-0.267
C7	1.307	-0.666	-0.267
C8	-1.307	-0.666	-0.267
H9	-1.954	1.407	-0.706
H10	1.954	1.407	-0.706
H11	1.954	-1.407	-0.706
H12	-1.954	-1.407	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5636	1.0842	2.3258	1.5340	1.5340	2.1059	2.1059	2.3942	2.3942	3.1833	3.1833
C2	1.5636		2.3258	1.0842	2.1059	2.1059	1.5340	1.5340	3.1833	3.1833	2.3942	2.3942
H3	1.0842	2.3258		2.7078	2.2639	2.2639	2.9547	2.9547	2.9094	2.9094	4.0108	4.0108
H4	2.3258	1.0842	2.7078		2.9547	2.9547	2.2639	2.2639	4.0108	4.0108	2.9094	2.9094
C5	1.5340	2.1059	2.2639	2.9547		2.6138	2.9333	1.3314	1.0778	3.3729	3.8890	2.2157
C6	1.5340	2.1059	2.2639	2.9547	2.6138		1.3314	2.9333	3.3729	1.0778	2.2157	3.8890
C7	2.1059	1.5340	2.9547	2.2639	2.9333	1.3314		2.6138	3.8890	2.2157	1.0778	3.3729
C8	2.1059	1.5340	2.9547	2.2639	1.3314	2.9333	2.6138		2.2157	3.8890	3.3729	1.0778
H9	2.3942	3.1833	2.9094	4.0108	1.0778	3.3729	3.8890	2.2157		3.9080	4.8162	2.8148
H10	2.3942	3.1833	2.9094	4.0108	3.3729	1.0778	2.2157	3.8890	3.9080		2.8148	4.8162
H11	3.1833	2.3942	4.0108	2.9094	3.8890	2.2157	1.0778	3.3729	4.8162	2.8148		3.9080
H12	3.1833	2.3942	4.0108	2.9094	2.2157	3.8890	3.3729	1.0778	2.8148	4.8162	3.9080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.849	C1	C2	H7	85.660
C1	C2	H8	85.660	C1	C5	H8	94.340
C1	C5	H9	132.109	C1	C6	H7	94.340
C1	C6	H10	132.109	C2	C1	C3	121.849
C2	C1	C5	85.660	C2	C1	C6	85.660
C2	H7	C6	94.340	C2	H7	H11	132.109
C2	H8	C5	94.340	C2	H8	H12	132.109
C3	C1	C5	118.689	C3	C1	C6	118.689
C4	C2	H7	118.689	C4	C2	H8	118.689
C5	C1	C6	116.848	C5	H8	H12	133.482
C6	H7	H11	133.482	H7	C6	H10	133.482
H8	C5	H9	133.482

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

using model chemistry: HF/CEP-121G*

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	-0.152
2	C	-0.152
3	H	0.206
4	H	0.206
5	C	-0.250
6	C	-0.250
7	C	-0.250
8	C	-0.250
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222

<r²>	97.625
(<r²>)^1/2	9.881

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

using model chemistry: HF/CEP-121G*

States and conformations

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