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	hartrees
Energy at 0K	-232.128210
Energy at 298.15K
HF Energy	-232.128210
Nuclear repulsion energy	207.868208

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	3207	3110	8.15	321.61	0.04	0.07
2	A₁	3094	3001	36.15	168.69	0.14	0.24
3	A₁	1634	1585	0.04	31.78	0.06	0.11
4	A₁	1172	1137	4.52	18.91	0.19	0.32
5	A₁	1019	988	1.98	15.38	0.69	0.81
6	A₁	943	915	5.29	13.51	0.28	0.44
7	A₁	863	837	0.02	6.62	0.68	0.81
8	A₁	809	785	63.27	5.44	0.17	0.29
9	A₁	388	377	3.42	12.88	0.64	0.78
10	A₂	3171	3076	0.00	196.63	0.75	0.86
11	A₂	1280	1241	0.00	6.74	0.75	0.86
12	A₂	1180	1145	0.00	12.98	0.75	0.86
13	A₂	949	921	0.00	0.17	0.75	0.86
14	A₂	928	900	0.00	0.14	0.75	0.86
15	A₂	788	764	0.00	3.28	0.75	0.86
16	A₂	338	328	0.00	2.40	0.75	0.86
17	B₁	3203	3107	43.80	71.45	0.75	0.86
18	B₁	1607	1559	9.90	2.24	0.75	0.86
19	B₁	1192	1157	2.04	2.59	0.75	0.86
20	B₁	1084	1052	0.11	0.02	0.75	0.86
21	B₁	988	959	0.18	9.92	0.75	0.86
22	B₁	715	694	36.03	5.32	0.75	0.86
23	B₂	3173	3078	27.35	50.24	0.75	0.86
24	B₂	3087	2995	17.73	136.28	0.75	0.86
25	B₂	1285	1247	35.50	0.04	0.75	0.86
26	B₂	1148	1113	4.08	0.89	0.75	0.86
27	B₂	961	932	3.64	0.35	0.75	0.86
28	B₂	932	904	5.75	0.21	0.75	0.86
29	B₂	825	800	9.82	2.47	0.75	0.86
30	B₂	490	475	5.63	6.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.524
C2	0.000	-0.788	0.524
H3	0.000	1.358	1.464
H4	0.000	-1.358	1.464
C5	-1.309	0.672	-0.265
C6	1.309	0.672	-0.265
C7	1.309	-0.672	-0.265
C8	-1.309	-0.672	-0.265
H9	-1.963	1.425	-0.711
H10	1.963	1.425	-0.711
H11	1.963	-1.425	-0.711
H12	-1.963	-1.425	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5768	1.0998	2.3436	1.5326	1.5326	2.1138	2.1138	2.4049	2.4049	3.2061	3.2061
C2	1.5768		2.3436	1.0998	2.1138	2.1138	1.5326	1.5326	3.2061	3.2061	2.4049	2.4049
H3	1.0998	2.3436		2.7162	2.2749	2.2749	2.9708	2.9708	2.9310	2.9310	4.0416	4.0416
H4	2.3436	1.0998	2.7162		2.9708	2.9708	2.2749	2.2749	4.0416	4.0416	2.9310	2.9310
C5	1.5326	2.1138	2.2749	2.9708		2.6179	2.9427	1.3440	1.0929	3.3870	3.9119	2.2419
C6	1.5326	2.1138	2.2749	2.9708	2.6179		1.3440	2.9427	3.3870	1.0929	2.2419	3.9119
C7	2.1138	1.5326	2.9708	2.2749	2.9427	1.3440		2.6179	3.9119	2.2419	1.0929	3.3870
C8	2.1138	1.5326	2.9708	2.2749	1.3440	2.9427	2.6179		2.2419	3.9119	3.3870	1.0929
H9	2.4049	3.2061	2.9310	4.0416	1.0929	3.3870	3.9119	2.2419		3.9259	4.8518	2.8509
H10	2.4049	3.2061	2.9310	4.0416	3.3870	1.0929	2.2419	3.9119	3.9259		2.8509	4.8518
H11	3.2061	2.4049	4.0416	2.9310	3.9119	2.2419	1.0929	3.3870	4.8518	2.8509		3.9259
H12	3.2061	2.4049	4.0416	2.9310	2.2419	3.9119	3.3870	1.0929	2.8509	4.8518	3.9259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.198	C1	C2	H7	85.644
C1	C2	H8	85.644	C1	C5	H8	94.356
C1	C5	H9	131.971	C1	C6	H7	94.356
C1	C6	H10	131.971	C2	C1	C3	121.198
C2	C1	C5	85.644	C2	C1	C6	85.644
C2	H7	C6	94.356	C2	H7	H11	131.971
C2	H8	C5	94.356	C2	H8	H12	131.971
C3	C1	C5	118.655	C3	C1	C6	118.655
C4	C2	H7	118.655	C4	C2	H8	118.655
C5	C1	C6	117.309	C5	H8	H12	133.585
C6	H7	H11	133.585	H7	C6	H10	133.585
H8	C5	H9	133.585

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

using model chemistry: B3LYP/cc-pVDZ

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	0.009
2	C	0.009
3	H	-0.003
4	H	-0.003
5	C	0.028
6	C	0.028
7	C	0.028
8	C	0.028
9	H	-0.031
10	H	-0.031
11	H	-0.031
12	H	-0.031

<r²>	119.723
(<r²>)^1/2	10.942

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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