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	hartrees
Energy at 0K	-232.173577
Energy at 298.15K
HF Energy	-232.173577
Nuclear repulsion energy	208.571881

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	3202	3095	9.40	299.56	0.04	0.07
2	A₁	3095	2992	38.47	166.49	0.13	0.24
3	A₁	1626	1572	0.03	33.56	0.06	0.10
4	A₁	1176	1137	4.89	20.78	0.17	0.29
5	A₁	1034	1000	2.49	11.60	0.71	0.83
6	A₁	942	910	7.63	10.21	0.25	0.40
7	A₁	867	838	0.05	5.48	0.71	0.83
8	A₁	812	785	76.31	5.49	0.08	0.15
9	A₁	391	378	4.71	10.47	0.61	0.76
10	A₂	3168	3062	0.00	188.50	0.75	0.86
11	A₂	1283	1241	0.00	5.45	0.75	0.86
12	A₂	1200	1160	0.00	11.97	0.75	0.86
13	A₂	954	923	0.00	0.10	0.75	0.86
14	A₂	934	903	0.00	0.97	0.75	0.86
15	A₂	792	766	0.00	2.97	0.75	0.86
16	A₂	341	329	0.00	2.06	0.75	0.86
17	B₁	3199	3092	45.29	74.18	0.75	0.86
18	B₁	1599	1546	10.21	1.71	0.75	0.86
19	B₁	1203	1163	1.78	2.38	0.75	0.86
20	B₁	1095	1059	0.32	0.04	0.75	0.86
21	B₁	993	960	0.34	7.67	0.75	0.86
22	B₁	720	696	46.60	4.26	0.75	0.86
23	B₂	3169	3064	30.82	50.38	0.75	0.86
24	B₂	3088	2986	17.93	133.30	0.75	0.86
25	B₂	1294	1251	38.35	0.03	0.75	0.86
26	B₂	1160	1122	6.53	0.64	0.75	0.86
27	B₂	969	936	3.20	0.79	0.75	0.86
28	B₂	939	908	6.04	0.25	0.75	0.86
29	B₂	832	804	11.16	1.55	0.75	0.86
30	B₂	491	474	5.62	5.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.523
C2	0.000	-0.788	0.523
H3	0.000	1.353	1.456
H4	0.000	-1.353	1.456
C5	-1.306	0.668	-0.265
C6	1.306	0.668	-0.265
C7	1.306	-0.668	-0.265
C8	-1.306	-0.668	-0.265
H9	-1.953	1.416	-0.708
H10	1.953	1.416	-0.708
H11	1.953	-1.416	-0.708
H12	-1.953	-1.416	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5756	1.0907	2.3350	1.5302	1.5302	2.1090	2.1090	2.3928	2.3928	3.1920	3.1920
C2	1.5756		2.3350	1.0907	2.1090	2.1090	1.5302	1.5302	3.1920	3.1920	2.3928	2.3928
H3	1.0907	2.3350		2.7053	2.2662	2.2662	2.9584	2.9584	2.9156	2.9156	4.0205	4.0205
H4	2.3350	1.0907	2.7053		2.9584	2.9584	2.2662	2.2662	4.0205	4.0205	2.9156	2.9156
C5	1.5302	2.1090	2.2662	2.9584		2.6128	2.9350	1.3368	1.0836	3.3738	3.8948	2.2274
C6	1.5302	2.1090	2.2662	2.9584	2.6128		1.3368	2.9350	3.3738	1.0836	2.2274	3.8948
C7	2.1090	1.5302	2.9584	2.2662	2.9350	1.3368		2.6128	3.8948	2.2274	1.0836	3.3738
C8	2.1090	1.5302	2.9584	2.2662	1.3368	2.9350	2.6128		2.2274	3.8948	3.3738	1.0836
H9	2.3928	3.1920	2.9156	4.0205	1.0836	3.3738	3.8948	2.2274		3.9070	4.8259	2.8328
H10	2.3928	3.1920	2.9156	4.0205	3.3738	1.0836	2.2274	3.8948	3.9070		2.8328	4.8259
H11	3.1920	2.3928	4.0205	2.9156	3.8948	2.2274	1.0836	3.3738	4.8259	2.8328		3.9070
H12	3.1920	2.3928	4.0205	2.9156	2.2274	3.8948	3.3738	1.0836	2.8328	4.8259	3.9070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.191	C1	C2	H7	85.524
C1	C2	H8	85.524	C1	C5	H8	94.476
C1	C5	H9	131.782	C1	C6	H7	94.476
C1	C6	H10	131.782	C2	C1	C3	121.191
C2	C1	C5	85.524	C2	C1	C6	85.524
C2	H7	C6	94.476	C2	H7	H11	131.782
C2	H8	C5	94.476	C2	H8	H12	131.782
C3	C1	C5	118.735	C3	C1	C6	118.735
C4	C2	H7	118.735	C4	C2	H8	118.735
C5	C1	C6	117.250	C5	H8	H12	133.650
C6	H7	H11	133.650	H7	C6	H10	133.650
H8	C5	H9	133.650

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

using model chemistry: B3LYP/6-311G**

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	0.124
4	H	0.124
5	C	-0.077
6	C	-0.077
7	C	-0.077
8	C	-0.077
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	119.140
(<r²>)^1/2	10.915

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

using model chemistry: B3LYP/6-311G**

States and conformations

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