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	hartrees
Energy at 0K	-229.268310
Energy at 298.15K
HF Energy	-229.268310
Nuclear repulsion energy	208.532151

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	3435	3100	4.42	208.93	0.02	0.05
2	A₁	3335	3010	22.01	109.97	0.18	0.31
3	A₁	1752	1581	0.03	31.38	0.12	0.21
4	A₁	1271	1147	6.54	22.12	0.21	0.35
5	A₁	1147	1035	3.22	12.99	0.72	0.84
6	A₁	1011	912	46.10	13.80	0.33	0.50
7	A₁	901	813	68.39	11.51	0.01	0.02
8	A₁	892	805	2.47	9.68	0.67	0.80
9	A₁	428	386	4.78	11.47	0.63	0.77
10	A₂	3393	3063	0.00	130.35	0.75	0.86
11	A₂	1398	1262	0.00	2.10	0.75	0.86
12	A₂	1321	1192	0.00	13.80	0.75	0.86
13	A₂	1099	992	0.00	0.26	0.75	0.86
14	A₂	977	882	0.00	0.06	0.75	0.86
15	A₂	878	793	0.00	6.86	0.75	0.86
16	A₂	382	345	0.00	3.85	0.75	0.86
17	B₁	3431	3096	29.46	44.16	0.75	0.86
18	B₁	1723	1555	6.98	1.99	0.75	0.86
19	B₁	1321	1192	2.10	1.04	0.75	0.86
20	B₁	1190	1074	0.01	0.18	0.75	0.86
21	B₁	1029	929	6.94	13.57	0.75	0.86
22	B₁	835	753	64.22	1.87	0.75	0.86
23	B₂	3395	3065	14.99	35.82	0.75	0.86
24	B₂	3325	3001	11.89	111.74	0.75	0.86
25	B₂	1414	1276	37.71	0.01	0.75	0.86
26	B₂	1263	1140	13.11	0.90	0.75	0.86
27	B₂	1114	1006	5.57	2.15	0.75	0.86
28	B₂	1059	956	2.26	0.11	0.75	0.86
29	B₂	895	808	8.51	2.87	0.75	0.86
30	B₂	541	488	8.64	7.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.799	0.557
C2	0.000	-0.799	0.557
H3	0.000	1.381	1.460
H4	0.000	-1.381	1.460
C5	-1.293	0.663	-0.278
C6	1.293	0.663	-0.278
C7	1.293	-0.663	-0.278
C8	-1.293	-0.663	-0.278
H9	-1.925	1.396	-0.730
H10	1.925	1.396	-0.730
H11	1.925	-1.396	-0.730
H12	-1.925	-1.396	-0.730

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5975	1.0753	2.3599	1.5451	1.5451	2.1227	2.1227	2.3912	2.3912	3.1901	3.1901
C2	1.5975		2.3599	1.0753	2.1227	2.1227	1.5451	1.5451	3.1901	3.1901	2.3912	2.3912
H3	1.0753	2.3599		2.7625	2.2827	2.2827	2.9790	2.9790	2.9162	2.9162	4.0269	4.0269
H4	2.3599	1.0753	2.7625		2.9790	2.9790	2.2827	2.2827	4.0269	4.0269	2.9162	2.9162
C5	1.5451	2.1227	2.2827	2.9790		2.5859	2.9061	1.3262	1.0679	3.3312	3.8469	2.2005
C6	1.5451	2.1227	2.2827	2.9790	2.5859		1.3262	2.9061	3.3312	1.0679	2.2005	3.8469
C7	2.1227	1.5451	2.9790	2.2827	2.9061	1.3262		2.5859	3.8469	2.2005	1.0679	3.3312
C8	2.1227	1.5451	2.9790	2.2827	1.3262	2.9061	2.5859		2.2005	3.8469	3.3312	1.0679
H9	2.3912	3.1901	2.9162	4.0269	1.0679	3.3312	3.8469	2.2005		3.8503	4.7557	2.7914
H10	2.3912	3.1901	2.9162	4.0269	3.3312	1.0679	2.2005	3.8469	3.8503		2.7914	4.7557
H11	3.1901	2.3912	4.0269	2.9162	3.8469	2.2005	1.0679	3.3312	4.7557	2.7914		3.8503
H12	3.1901	2.3912	4.0269	2.9162	2.2005	3.8469	3.3312	1.0679	2.7914	4.7557	3.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.802	C1	C2	H7	84.963
C1	C2	H8	84.963	C1	C5	H8	95.037
C1	C5	H9	131.584	C1	C6	H7	95.037
C1	C6	H10	131.584	C2	C1	C3	122.802
C2	C1	C5	84.963	C2	C1	C6	84.963
C2	H7	C6	95.037	C2	H7	H11	131.584
C2	H8	C5	95.037	C2	H8	H12	131.584
C3	C1	C5	120.118	C3	C1	C6	120.118
C4	C2	H7	120.118	C4	C2	H8	120.118
C5	C1	C6	113.611	C5	H8	H12	133.319
C6	H7	H11	133.319	H7	C6	H10	133.319
H8	C5	H9	133.319

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

using model chemistry: HF/3-21G*

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	-0.340
2	C	-0.340
3	H	0.225
4	H	0.225
5	C	-0.168
6	C	-0.168
7	C	-0.168
8	C	-0.168
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225

<r²>	118.789
(<r²>)^1/2	10.899

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

using model chemistry: HF/3-21G*

States and conformations

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