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	hartrees
Energy at 0K	-230.591055
Energy at 298.15K
HF Energy	-230.591055
Nuclear repulsion energy	210.052593

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	3369	3051	8.33	239.52	0.03	0.06
2	A₁	3248	2941	51.31	129.37	0.14	0.25
3	A₁	1779	1611	0.08	39.25	0.10	0.18
4	A₁	1306	1182	3.71	20.18	0.19	0.31
5	A₁	1146	1038	1.27	14.89	0.58	0.73
6	A₁	1028	930	23.83	15.01	0.25	0.40
7	A₁	948	858	0.01	6.42	0.69	0.81
8	A₁	900	815	57.35	8.89	0.06	0.11
9	A₁	423	383	3.41	8.35	0.61	0.76
10	A₂	3332	3017	0.00	150.02	0.75	0.86
11	A₂	1429	1294	0.00	5.38	0.75	0.86
12	A₂	1321	1197	0.00	10.15	0.75	0.86
13	A₂	1065	965	0.00	0.16	0.75	0.86
14	A₂	1024	928	0.00	0.34	0.75	0.86
15	A₂	856	775	0.00	4.37	0.75	0.86
16	A₂	365	331	0.00	2.61	0.75	0.86
17	B₁	3366	3048	45.55	51.08	0.75	0.86
18	B₁	1751	1586	8.41	1.10	0.75	0.86
19	B₁	1348	1221	10.21	0.57	0.75	0.86
20	B₁	1195	1082	0.00	0.01	0.75	0.86
21	B₁	1075	974	2.04	10.92	0.75	0.86
22	B₁	814	737	36.39	2.66	0.75	0.86
23	B₂	3333	3018	32.71	39.36	0.75	0.86
24	B₂	3238	2932	29.34	114.10	0.75	0.86
25	B₂	1422	1288	39.87	0.04	0.75	0.86
26	B₂	1288	1166	3.87	0.80	0.75	0.86
27	B₂	1086	983	3.80	1.38	0.75	0.86
28	B₂	1018	922	5.84	0.02	0.75	0.86
29	B₂	915	828	8.12	2.16	0.75	0.86
30	B₂	545	493	8.60	5.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.778	0.522
C2	0.000	-0.778	0.522
H3	0.000	1.345	1.443
H4	0.000	-1.345	1.443
C5	-1.302	0.660	-0.264
C6	1.302	0.660	-0.264
C7	1.302	-0.660	-0.264
C8	-1.302	-0.660	-0.264
H9	-1.948	1.400	-0.700
H10	1.948	1.400	-0.700
H11	1.948	-1.400	-0.700
H12	-1.948	-1.400	-0.700

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5554	1.0823	2.3144	1.5250	1.5250	2.0928	2.0928	2.3819	2.3819	3.1669	3.1669
C2	1.5554		2.3144	1.0823	2.0928	2.0928	1.5250	1.5250	3.1669	3.1669	2.3819	2.3819
H3	1.0823	2.3144		2.6906	2.2536	2.2536	2.9380	2.9380	2.8965	2.8965	3.9905	3.9905
H4	2.3144	1.0823	2.6906		2.9380	2.9380	2.2536	2.2536	3.9905	3.9905	2.8965	2.8965
C5	1.5250	2.0928	2.2536	2.9380		2.6031	2.9189	1.3206	1.0746	3.3607	3.8720	2.2029
C6	1.5250	2.0928	2.2536	2.9380	2.6031		1.3206	2.9189	3.3607	1.0746	2.2029	3.8720
C7	2.0928	1.5250	2.9380	2.2536	2.9189	1.3206		2.6031	3.8720	2.2029	1.0746	3.3607
C8	2.0928	1.5250	2.9380	2.2536	1.3206	2.9189	2.6031		2.2029	3.8720	3.3607	1.0746
H9	2.3819	3.1669	2.8965	3.9905	1.0746	3.3607	3.8720	2.2029		3.8951	4.7974	2.8004
H10	2.3819	3.1669	2.8965	3.9905	3.3607	1.0746	2.2029	3.8720	3.8951		2.8004	4.7974
H11	3.1669	2.3819	3.9905	2.8965	3.8720	2.2029	1.0746	3.3607	4.7974	2.8004		3.8951
H12	3.1669	2.3819	3.9905	2.8965	2.2029	3.8720	3.3607	1.0746	2.8004	4.7974	3.8951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.630	C1	C2	H7	85.584
C1	C2	H8	85.584	C1	C5	H8	94.416
C1	C5	H9	131.996	C1	C6	H7	94.416
C1	C6	H10	131.996	C2	C1	C3	121.630
C2	C1	C5	85.584	C2	C1	C6	85.584
C2	H7	C6	94.416	C2	H7	H11	131.996
C2	H8	C5	94.416	C2	H8	H12	131.996
C3	C1	C5	118.637	C3	C1	C6	118.637
C4	C2	H7	118.637	C4	C2	H8	118.637
C5	C1	C6	117.180	C5	H8	H12	133.518
C6	H7	H11	133.518	H7	C6	H10	133.518
H8	C5	H9	133.518

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

using model chemistry: HF/6-31G(2df,p)

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	-0.117
2	C	-0.117
3	H	0.125
4	H	0.125
5	C	-0.146
6	C	-0.146
7	C	-0.146
8	C	-0.146
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.143

<r²>	117.625
(<r²>)^1/2	10.846

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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