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	hartrees
Energy at 0K	-232.196605
Energy at 298.15K
HF Energy	-232.196605
Nuclear repulsion energy	209.033959

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	3203	3097	8.79	306.79	0.04	0.07
2	A₁	3099	2996	32.32	164.09	0.12	0.21
3	A₁	1627	1573	0.06	38.97	0.04	0.08
4	A₁	1177	1138	4.50	23.47	0.15	0.27
5	A₁	1037	1002	2.58	9.93	0.69	0.82
6	A₁	941	910	7.58	11.24	0.22	0.36
7	A₁	864	835	0.13	5.00	0.68	0.81
8	A₁	815	788	72.24	5.11	0.04	0.08
9	A₁	390	377	4.53	8.23	0.59	0.74
10	A₂	3170	3064	0.00	182.36	0.75	0.86
11	A₂	1289	1246	0.00	4.57	0.75	0.86
12	A₂	1206	1165	0.00	12.00	0.75	0.86
13	A₂	957	925	0.00	0.05	0.75	0.86
14	A₂	937	906	0.00	1.54	0.75	0.86
15	A₂	792	766	0.00	2.57	0.75	0.86
16	A₂	342	331	0.00	1.63	0.75	0.86
17	B₁	3200	3094	41.83	75.04	0.75	0.86
18	B₁	1601	1547	12.01	1.19	0.75	0.86
19	B₁	1205	1165	2.06	1.85	0.75	0.86
20	B₁	1100	1064	0.25	0.06	0.75	0.86
21	B₁	993	960	0.44	6.76	0.75	0.86
22	B₁	723	699	43.99	2.97	0.75	0.86
23	B₂	3172	3066	28.97	48.05	0.75	0.86
24	B₂	3092	2990	17.25	128.06	0.75	0.86
25	B₂	1302	1259	37.54	0.03	0.75	0.86
26	B₂	1165	1126	6.59	0.54	0.75	0.86
27	B₂	973	940	3.06	0.80	0.75	0.86
28	B₂	940	909	5.91	0.16	0.75	0.86
29	B₂	832	804	10.80	1.13	0.75	0.86
30	B₂	491	474	5.38	3.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.521
C2	0.000	-0.786	0.521
H3	0.000	1.350	1.451
H4	0.000	-1.350	1.451
C5	-1.304	0.667	-0.264
C6	1.304	0.667	-0.264
C7	1.304	-0.667	-0.264
C8	-1.304	-0.667	-0.264
H9	-1.950	1.413	-0.705
H10	1.950	1.413	-0.705
H11	1.950	-1.413	-0.705
H12	-1.950	-1.413	-0.705

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5729	1.0880	2.3306	1.5266	1.5266	2.1043	2.1043	2.3874	2.3874	3.1850	3.1850
C2	1.5729		2.3306	1.0880	2.1043	2.1043	1.5266	1.5266	3.1850	3.1850	2.3874	2.3874
H3	1.0880	2.3306		2.7007	2.2605	2.2605	2.9515	2.9515	2.9085	2.9085	4.0113	4.0113
H4	2.3306	1.0880	2.7007		2.9515	2.9515	2.2605	2.2605	4.0113	4.0113	2.9085	2.9085
C5	1.5266	2.1043	2.2605	2.9515		2.6077	2.9289	1.3337	1.0813	3.3676	3.8870	2.2221
C6	1.5266	2.1043	2.2605	2.9515	2.6077		1.3337	2.9289	3.3676	1.0813	2.2221	3.8870
C7	2.1043	1.5266	2.9515	2.2605	2.9289	1.3337		2.6077	3.8870	2.2221	1.0813	3.3676
C8	2.1043	1.5266	2.9515	2.2605	1.3337	2.9289	2.6077		2.2221	3.8870	3.3676	1.0813
H9	2.3874	3.1850	2.9085	4.0113	1.0813	3.3676	3.8870	2.2221		3.9005	4.8165	2.8257
H10	2.3874	3.1850	2.9085	4.0113	3.3676	1.0813	2.2221	3.8870	3.9005		2.8257	4.8165
H11	3.1850	2.3874	4.0113	2.9085	3.8870	2.2221	1.0813	3.3676	4.8165	2.8257		3.9005
H12	3.1850	2.3874	4.0113	2.9085	2.2221	3.8870	3.3676	1.0813	2.8257	4.8165	3.9005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.217	C1	C2	H7	85.505
C1	C2	H8	85.505	C1	C5	H8	94.495
C1	C5	H9	131.791	C1	C6	H7	94.495
C1	C6	H10	131.791	C2	C1	C3	121.217
C2	C1	C5	85.505	C2	C1	C6	85.505
C2	H7	C6	94.495	C2	H7	H11	131.791
C2	H8	C5	94.495	C2	H8	H12	131.791
C3	C1	C5	118.707	C3	C1	C6	118.707
C4	C2	H7	118.707	C4	C2	H8	118.707
C5	C1	C6	117.321	C5	H8	H12	133.623
C6	H7	H11	133.623	H7	C6	H10	133.623
H8	C5	H9	133.623

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.019
2	C	-0.019
3	H	0.094
4	H	0.094
5	C	-0.146
6	C	-0.146
7	C	-0.146
8	C	-0.146
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109

<r²>	118.802
(<r²>)^1/2	10.900

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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