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	hartrees
Energy at 0K	-232.008105
Energy at 298.15K
HF Energy	-232.008105
Nuclear repulsion energy	206.768484

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	3135	3110	11.46	305.91	0.04	0.07
2	A₁	3022	2999	43.71	155.63	0.15	0.26
3	A₁	1584	1572	0.00	25.98	0.05	0.09
4	A₁	1142	1133	3.20	18.69	0.27	0.42
5	A₁	1006	998	3.36	19.57	0.75	0.86
6	A₁	908	901	4.90	11.86	0.25	0.39
7	A₁	839	832	0.30	6.88	0.75	0.86
8	A₁	788	782	55.16	6.33	0.14	0.25
9	A₁	380	377	2.63	15.19	0.64	0.78
10	A₂	3101	3077	0.00	192.82	0.75	0.86
11	A₂	1249	1239	0.00	4.75	0.75	0.86
12	A₂	1168	1159	0.00	16.08	0.75	0.86
13	A₂	920	913	0.00	0.78	0.75	0.86
14	A₂	889	882	0.00	0.04	0.75	0.86
15	A₂	766	760	0.00	3.78	0.75	0.86
16	A₂	329	327	0.00	2.78	0.75	0.86
17	B₁	3131	3106	62.54	66.12	0.75	0.86
18	B₁	1558	1546	12.53	2.63	0.75	0.86
19	B₁	1171	1162	2.11	6.26	0.75	0.86
20	B₁	1071	1063	0.11	0.76	0.75	0.86
21	B₁	962	955	0.38	9.08	0.75	0.86
22	B₁	698	693	33.40	6.47	0.75	0.86
23	B₂	3102	3078	39.06	49.64	0.75	0.86
24	B₂	3016	2993	21.46	128.06	0.75	0.86
25	B₂	1265	1255	29.83	0.05	0.75	0.86
26	B₂	1126	1117	3.38	0.97	0.75	0.86
27	B₂	926	919	6.72	0.03	0.75	0.86
28	B₂	900	893	2.52	0.32	0.75	0.86
29	B₂	800	794	6.34	3.18	0.75	0.86
30	B₂	473	470	5.51	7.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.524
C2	0.000	-0.795	0.524
H3	0.000	1.364	1.466
H4	0.000	-1.364	1.466
C5	-1.319	0.675	-0.265
C6	1.319	0.675	-0.265
C7	1.319	-0.675	-0.265
C8	-1.319	-0.675	-0.265
H9	-1.970	1.431	-0.712
H10	1.970	1.431	-0.712
H11	1.970	-1.431	-0.712
H12	-1.970	-1.431	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5892	1.1005	2.3549	1.5417	1.5417	2.1268	2.1268	2.4111	2.4111	3.2190	3.2190
C2	1.5892		2.3549	1.1005	2.1268	2.1268	1.5417	1.5417	3.2190	3.2190	2.4111	2.4111
H3	1.1005	2.3549		2.7274	2.2825	2.2825	2.9822	2.9822	2.9373	2.9373	4.0539	4.0539
H4	2.3549	1.1005	2.7274		2.9822	2.9822	2.2825	2.2825	4.0539	4.0539	2.9373	2.9373
C5	1.5417	2.1268	2.2825	2.9822		2.6385	2.9641	1.3506	1.0929	3.4046	3.9316	2.2495
C6	1.5417	2.1268	2.2825	2.9822	2.6385		1.3506	2.9641	3.4046	1.0929	2.2495	3.9316
C7	2.1268	1.5417	2.9822	2.2825	2.9641	1.3506		2.6385	3.9316	2.2495	1.0929	3.4046
C8	2.1268	1.5417	2.9822	2.2825	1.3506	2.9641	2.6385		2.2495	3.9316	3.4046	1.0929
H9	2.4111	3.2190	2.9373	4.0539	1.0929	3.4046	3.9316	2.2495		3.9405	4.8702	2.8621
H10	2.4111	3.2190	2.9373	4.0539	3.4046	1.0929	2.2495	3.9316	3.9405		2.8621	4.8702
H11	3.2190	2.4111	4.0539	2.9373	3.9316	2.2495	1.0929	3.4046	4.8702	2.8621		3.9405
H12	3.2190	2.4111	4.0539	2.9373	2.2495	3.9316	3.4046	1.0929	2.8621	4.8702	3.9405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.137	C1	C2	H7	85.562
C1	C2	H8	85.562	C1	C5	H8	94.438
C1	C5	H9	131.705	C1	C6	H7	94.438
C1	C6	H10	131.705	C2	C1	C3	121.137
C2	C1	C5	85.562	C2	C1	C6	85.562
C2	H7	C6	94.438	C2	H7	H11	131.705
C2	H8	C5	94.438	C2	H8	H12	131.705
C3	C1	C5	118.552	C3	C1	C6	118.552
C4	C2	H7	118.552	C4	C2	H8	118.552
C5	C1	C6	117.674	C5	H8	H12	133.750
C6	H7	H11	133.750	H7	C6	H10	133.750
H8	C5	H9	133.750

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

using model chemistry: BLYP/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	-0.120
2	C	-0.120
3	H	0.078
4	H	0.078
5	C	-0.035
6	C	-0.035
7	C	-0.035
8	C	-0.035
9	H	0.055
10	H	0.055
11	H	0.055
12	H	0.055

<r²>	120.578
(<r²>)^1/2	10.981

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

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

States and conformations

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