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	hartrees
Energy at 0K	-232.199053
Energy at 298.15K
HF Energy	-232.199053
Nuclear repulsion energy	209.028794

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	3202	8.69	314.69	0.03	0.06
2	A₁	3097	3097	29.58	170.27	0.11	0.19
3	A₁	1623	1623	0.11	70.06	0.01	0.02
4	A₁	1175	1175	4.46	31.07	0.10	0.19
5	A₁	1035	1035	2.40	8.23	0.55	0.71
6	A₁	941	941	8.44	12.01	0.20	0.33
7	A₁	862	862	0.35	4.19	0.49	0.65
8	A₁	815	815	77.02	4.50	0.04	0.07
9	A₁	390	390	4.95	4.40	0.52	0.68
10	A₂	3169	3169	0.00	176.04	0.75	0.86
11	A₂	1287	1287	0.00	4.92	0.75	0.86
12	A₂	1203	1203	0.00	10.53	0.75	0.86
13	A₂	957	957	0.00	0.00	0.75	0.86
14	A₂	939	939	0.00	2.52	0.75	0.86
15	A₂	791	791	0.00	2.03	0.75	0.86
16	A₂	342	342	0.00	0.75	0.75	0.86
17	B₁	3199	3199	37.91	69.16	0.75	0.86
18	B₁	1597	1597	15.69	0.06	0.75	0.86
19	B₁	1202	1202	2.00	1.76	0.75	0.86
20	B₁	1099	1099	0.31	0.14	0.75	0.86
21	B₁	993	993	0.52	5.77	0.75	0.86
22	B₁	723	723	46.11	0.86	0.75	0.86
23	B₂	3171	3171	27.15	47.55	0.75	0.86
24	B₂	3090	3090	16.58	122.66	0.75	0.86
25	B₂	1301	1301	37.84	0.01	0.75	0.86
26	B₂	1164	1164	7.42	0.18	0.75	0.86
27	B₂	975	975	2.65	1.63	0.75	0.86
28	B₂	939	939	6.10	0.14	0.75	0.86
29	B₂	832	832	11.09	0.35	0.75	0.86
30	B₂	490	490	4.95	2.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.521
C2	0.000	-0.787	0.521
H3	0.000	1.351	1.452
H4	0.000	-1.351	1.452
C5	-1.303	0.667	-0.264
C6	1.303	0.667	-0.264
C7	1.303	-0.667	-0.264
C8	-1.303	-0.667	-0.264
H9	-1.950	1.413	-0.706
H10	1.950	1.413	-0.706
H11	1.950	-1.413	-0.706
H12	-1.950	-1.413	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5735	1.0880	2.3314	1.5265	1.5265	2.1046	2.1046	2.3873	2.3873	3.1853	3.1853
C2	1.5735		2.3314	1.0880	2.1046	2.1046	1.5265	1.5265	3.1853	3.1853	2.3873	2.3873
H3	1.0880	2.3314		2.7022	2.2606	2.2606	2.9521	2.9521	2.9084	2.9084	4.0119	4.0119
H4	2.3314	1.0880	2.7022		2.9521	2.9521	2.2606	2.2606	4.0119	4.0119	2.9084	2.9084
C5	1.5265	2.1046	2.2606	2.9521		2.6067	2.9282	1.3340	1.0813	3.3664	3.8862	2.2224
C6	1.5265	2.1046	2.2606	2.9521	2.6067		1.3340	2.9282	3.3664	1.0813	2.2224	3.8862
C7	2.1046	1.5265	2.9521	2.2606	2.9282	1.3340		2.6067	3.8862	2.2224	1.0813	3.3664
C8	2.1046	1.5265	2.9521	2.2606	1.3340	2.9282	2.6067		2.2224	3.8862	3.3664	1.0813
H9	2.3873	3.1853	2.9084	4.0119	1.0813	3.3664	3.8862	2.2224		3.8991	4.8155	2.8260
H10	2.3873	3.1853	2.9084	4.0119	3.3664	1.0813	2.2224	3.8862	3.8991		2.8260	4.8155
H11	3.1853	2.3873	4.0119	2.9084	3.8862	2.2224	1.0813	3.3664	4.8155	2.8260		3.8991
H12	3.1853	2.3873	4.0119	2.9084	2.2224	3.8862	3.3664	1.0813	2.8260	4.8155	3.8991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.248	C1	C2	H7	85.501
C1	C2	H8	85.501	C1	C5	H8	94.499
C1	C5	H9	131.788	C1	C6	H7	94.499
C1	C6	H10	131.788	C2	C1	C3	121.248
C2	C1	C5	85.501	C2	C1	C6	85.501
C2	H7	C6	94.499	C2	H7	H11	131.788
C2	H8	C5	94.499	C2	H8	H12	131.788
C3	C1	C5	118.728	C3	C1	C6	118.728
C4	C2	H7	118.728	C4	C2	H8	118.728
C5	C1	C6	117.259	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: B3LYP/daug-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	-0.114
2	C	-0.114
3	H	0.351
4	H	0.351
5	C	-0.808
6	C	-0.808
7	C	-0.808
8	C	-0.808
9	H	0.690
10	H	0.690
11	H	0.690
12	H	0.690

<r²>	118.948
(<r²>)^1/2	10.906

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

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

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