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	hartrees
Energy at 0K	-37.315260
Energy at 298.15K
HF Energy	-37.315260
Nuclear repulsion energy	104.024695

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	3196	3115	12.56	312.59	0.03	0.06
2	A₁	3087	3008	55.30	154.37	0.15	0.26
3	A₁	1577	1536	0.04	38.71	0.05	0.09
4	A₁	1164	1134	4.93	33.02	0.14	0.24
5	A₁	1034	1008	1.72	14.01	0.73	0.85
6	A₁	937	913	17.72	11.91	0.25	0.40
7	A₁	851	829	0.06	6.91	0.74	0.85
8	A₁	811	790	98.64	9.77	0.04	0.08
9	A₁	389	379	6.01	11.37	0.58	0.73
10	A₂	3153	3073	0.00	188.29	0.75	0.86
11	A₂	1272	1239	0.00	5.82	0.75	0.86
12	A₂	1202	1171	0.00	14.29	0.75	0.86
13	A₂	941	917	0.00	0.01	0.75	0.86
14	A₂	930	907	0.00	2.11	0.75	0.86
15	A₂	796	776	0.00	3.96	0.75	0.86
16	A₂	334	326	0.00	2.58	0.75	0.86
17	B₁	3192	3111	64.25	70.95	0.75	0.86
18	B₁	1547	1507	13.84	1.91	0.75	0.86
19	B₁	1201	1170	1.13	2.13	0.75	0.86
20	B₁	1092	1064	1.12	0.00	0.75	0.86
21	B₁	995	969	0.71	9.96	0.75	0.86
22	B₁	732	713	62.00	4.20	0.75	0.86
23	B₂	3155	3075	39.43	46.99	0.75	0.86
24	B₂	3076	2997	23.47	138.96	0.75	0.86
25	B₂	1284	1251	36.96	0.00	0.75	0.86
26	B₂	1157	1128	8.54	0.67	0.75	0.86
27	B₂	960	936	6.13	0.61	0.75	0.86
28	B₂	948	923	2.20	0.87	0.75	0.86
29	B₂	823	802	11.86	1.50	0.75	0.86
30	B₂	488	476	5.48	5.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.803	0.533
C2	0.000	-0.803	0.533
H3	0.000	1.379	1.463
H4	0.000	-1.379	1.463
C5	-1.327	0.682	-0.270
C6	1.327	0.682	-0.270
C7	1.327	-0.682	-0.270
C8	-1.327	-0.682	-0.270
H9	-1.978	1.433	-0.709
H10	1.978	1.433	-0.709
H11	1.978	-1.433	-0.709
H12	-1.978	-1.433	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6068	1.0942	2.3724	1.5558	1.5558	2.1473	2.1473	2.4191	2.4191	3.2337	3.2337
C2	1.6068		2.3724	1.0942	2.1473	2.1473	1.5558	1.5558	3.2337	3.2337	2.4191	2.4191
H3	1.0942	2.3724		2.7578	2.2916	2.2916	3.0018	3.0018	2.9387	2.9387	4.0668	4.0668
H4	2.3724	1.0942	2.7578		3.0018	3.0018	2.2916	2.2916	4.0668	4.0668	2.9387	2.9387
C5	1.5558	2.1473	2.2916	3.0018		2.6545	2.9841	1.3633	1.0869	3.4182	3.9485	2.2556
C6	1.5558	2.1473	2.2916	3.0018	2.6545		1.3633	2.9841	3.4182	1.0869	2.2556	3.9485
C7	2.1473	1.5558	3.0018	2.2916	2.9841	1.3633		2.6545	3.9485	2.2556	1.0869	3.4182
C8	2.1473	1.5558	3.0018	2.2916	1.3633	2.9841	2.6545		2.2556	3.9485	3.4182	1.0869
H9	2.4191	3.2337	2.9387	4.0668	1.0869	3.4182	3.9485	2.2556		3.9567	4.8854	2.8657
H10	2.4191	3.2337	2.9387	4.0668	3.4182	1.0869	2.2556	3.9485	3.9567		2.8657	4.8854
H11	3.2337	2.4191	4.0668	2.9387	3.9485	2.2556	1.0869	3.4182	4.8854	2.8657		3.9567
H12	3.2337	2.4191	4.0668	2.9387	2.2556	3.9485	3.4182	1.0869	2.8657	4.8854	3.9567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.735	C1	C2	H7	85.512
C1	C2	H8	85.512	C1	C5	H8	94.488
C1	C5	H9	131.718	C1	C6	H7	94.488
C1	C6	H10	131.718	C2	C1	C3	121.735
C2	C1	C5	85.512	C2	C1	C6	85.512
C2	H7	C6	94.488	C2	H7	H11	131.718
C2	H8	C5	94.488	C2	H8	H12	131.718
C3	C1	C5	118.677	C3	C1	C6	118.677
C4	C2	H7	118.677	C4	C2	H8	118.677
C5	C1	C6	117.103	C5	H8	H12	133.725
C6	H7	H11	133.725	H7	C6	H10	133.725
H8	C5	H9	133.725

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

using model chemistry: B3LYP/CEP-121G

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	-0.215
2	C	-0.215
3	H	0.158
4	H	0.158
5	C	-0.144
6	C	-0.144
7	C	-0.144
8	C	-0.144
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173

<r²>	100.161
(<r²>)^1/2	10.008

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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