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	hartrees
Energy at 0K	-232.124133
Energy at 298.15K
HF Energy	-232.124133
Nuclear repulsion energy	208.398967

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	3222	3096	9.00	281.29	0.03	0.07
2	A₁	3108	2986	38.77	147.62	0.15	0.25
3	A₁	1647	1582	0.04	26.90	0.06	0.11
4	A₁	1188	1142	3.83	18.17	0.24	0.38
5	A₁	1044	1003	2.59	17.56	0.74	0.85
6	A₁	949	912	6.67	12.11	0.26	0.41
7	A₁	876	842	0.13	7.07	0.73	0.85
8	A₁	818	786	61.77	6.28	0.14	0.25
9	A₁	393	377	3.06	13.40	0.64	0.78
10	A₂	3188	3063	0.00	173.75	0.75	0.86
11	A₂	1301	1250	0.00	5.66	0.75	0.86
12	A₂	1211	1163	0.00	13.94	0.75	0.86
13	A₂	961	924	0.00	0.34	0.75	0.86
14	A₂	934	897	0.00	0.08	0.75	0.86
15	A₂	790	759	0.00	3.74	0.75	0.86
16	A₂	339	326	0.00	2.79	0.75	0.86
17	B₁	3219	3092	50.26	59.58	0.75	0.86
18	B₁	1620	1557	10.10	2.27	0.75	0.86
19	B₁	1219	1171	2.50	4.13	0.75	0.86
20	B₁	1107	1064	0.01	0.12	0.75	0.86
21	B₁	1004	965	0.32	9.91	0.75	0.86
22	B₁	727	698	35.79	5.67	0.75	0.86
23	B₂	3189	3064	30.35	45.49	0.75	0.86
24	B₂	3101	2979	19.62	121.88	0.75	0.86
25	B₂	1309	1258	32.87	0.03	0.75	0.86
26	B₂	1171	1125	4.41	0.90	0.75	0.86
27	B₂	967	929	4.21	0.30	0.75	0.86
28	B₂	935	898	5.69	0.28	0.75	0.86
29	B₂	837	804	7.47	2.75	0.75	0.86
30	B₂	492	473	6.16	6.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.521
C2	0.000	-0.787	0.521
H3	0.000	1.352	1.457
H4	0.000	-1.352	1.457
C5	-1.308	0.670	-0.264
C6	1.308	0.670	-0.264
C7	1.308	-0.670	-0.264
C8	-1.308	-0.670	-0.264
H9	-1.956	1.420	-0.707
H10	1.956	1.420	-0.707
H11	1.956	-1.420	-0.707
H12	-1.956	-1.420	-0.707

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5736	1.0932	2.3343	1.5302	1.5302	2.1095	2.1095	2.3947	2.3947	3.1945	3.1945
C2	1.5736		2.3343	1.0932	2.1095	2.1095	1.5302	1.5302	3.1945	3.1945	2.3947	2.3947
H3	1.0932	2.3343		2.7033	2.2668	2.2668	2.9598	2.9598	2.9177	2.9177	4.0239	4.0239
H4	2.3343	1.0932	2.7033		2.9598	2.9598	2.2668	2.2668	4.0239	4.0239	2.9177	2.9177
C5	1.5302	2.1095	2.2668	2.9598		2.6167	2.9397	1.3398	1.0857	3.3786	3.9013	2.2326
C6	1.5302	2.1095	2.2668	2.9598	2.6167		1.3398	2.9397	3.3786	1.0857	2.2326	3.9013
C7	2.1095	1.5302	2.9598	2.2668	2.9397	1.3398		2.6167	3.9013	2.2326	1.0857	3.3786
C8	2.1095	1.5302	2.9598	2.2668	1.3398	2.9397	2.6167		2.2326	3.9013	3.3786	1.0857
H9	2.3947	3.1945	2.9177	4.0239	1.0857	3.3786	3.9013	2.2326		3.9119	4.8344	2.8406
H10	2.3947	3.1945	2.9177	4.0239	3.3786	1.0857	2.2326	3.9013	3.9119		2.8406	4.8344
H11	3.1945	2.3947	4.0239	2.9177	3.9013	2.2326	1.0857	3.3786	4.8344	2.8406		3.9119
H12	3.1945	2.3947	4.0239	2.9177	2.2326	3.9013	3.3786	1.0857	2.8406	4.8344	3.9119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.111	C1	C2	H7	85.618
C1	C2	H8	85.618	C1	C5	H8	94.382
C1	C5	H9	131.796	C1	C6	H7	94.382
C1	C6	H10	131.796	C2	C1	C3	121.111
C2	C1	C5	85.618	C2	C1	C6	85.618
C2	H7	C6	94.382	C2	H7	H11	131.796
C2	H8	C5	94.382	C2	H8	H12	131.796
C3	C1	C5	118.600	C3	C1	C6	118.600
C4	C2	H7	118.600	C4	C2	H8	118.600
C5	C1	C6	117.517	C5	H8	H12	133.725
C6	H7	H11	133.725	H7	C6	H10	133.725
H8	C5	H9	133.725

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.146
2	C	-0.146
3	H	0.099
4	H	0.099
5	C	-0.057
6	C	-0.057
7	C	-0.057
8	C	-0.057
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080

<r²>	118.921
(<r²>)^1/2	10.905

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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