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	hartrees
Energy at 0K	-232.130668
Energy at 298.15K
HF Energy	-232.130668
Nuclear repulsion energy	208.585334

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	3216	3104	8.90	272.26	0.04	0.07
2	A₁	3102	2993	35.33	140.46	0.14	0.24
3	A₁	1634	1577	0.04	29.09	0.05	0.10
4	A₁	1184	1143	3.83	18.34	0.22	0.36
5	A₁	1039	1003	2.84	14.88	0.73	0.84
6	A₁	945	912	6.66	13.00	0.23	0.37
7	A₁	874	844	0.18	6.63	0.72	0.84
8	A₁	824	795	55.79	6.23	0.09	0.16
9	A₁	392	378	2.74	10.76	0.63	0.77
10	A₂	3180	3069	0.00	168.65	0.75	0.86
11	A₂	1286	1241	0.00	4.57	0.75	0.86
12	A₂	1195	1153	0.00	13.11	0.75	0.86
13	A₂	957	923	0.00	0.34	0.75	0.86
14	A₂	931	898	0.00	0.16	0.75	0.86
15	A₂	791	764	0.00	3.46	0.75	0.86
16	A₂	340	328	0.00	2.28	0.75	0.86
17	B₁	3213	3100	45.93	58.54	0.75	0.86
18	B₁	1607	1551	10.25	1.78	0.75	0.86
19	B₁	1205	1163	2.98	3.27	0.75	0.86
20	B₁	1103	1065	0.00	0.21	0.75	0.86
21	B₁	1000	965	0.46	9.04	0.75	0.86
22	B₁	733	708	33.99	4.06	0.75	0.86
23	B₂	3182	3070	28.81	44.15	0.75	0.86
24	B₂	3095	2986	19.08	116.15	0.75	0.86
25	B₂	1298	1252	34.29	0.06	0.75	0.86
26	B₂	1158	1118	2.52	0.81	0.75	0.86
27	B₂	965	932	5.07	0.20	0.75	0.86
28	B₂	932	900	4.52	0.21	0.75	0.86
29	B₂	833	804	7.74	2.41	0.75	0.86
30	B₂	492	475	6.12	5.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.522
C2	0.000	-0.787	0.522
H3	0.000	1.354	1.454
H4	0.000	-1.354	1.454
C5	-1.307	0.669	-0.264
C6	1.307	0.669	-0.264
C7	1.307	-0.669	-0.264
C8	-1.307	-0.669	-0.264
H9	-1.952	1.419	-0.706
H10	1.952	1.419	-0.706
H11	1.952	-1.419	-0.706
H12	-1.952	-1.419	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5741	1.0914	2.3356	1.5298	1.5298	2.1084	2.1084	2.3911	2.3911	3.1914	3.1914
C2	1.5741		2.3356	1.0914	2.1084	2.1084	1.5298	1.5298	3.1914	3.1914	2.3911	2.3911
H3	1.0914	2.3356		2.7088	2.2655	2.2655	2.9589	2.9589	2.9123	2.9123	4.0213	4.0213
H4	2.3356	1.0914	2.7088		2.9589	2.9589	2.2655	2.2655	4.0213	4.0213	2.9123	2.9123
C5	1.5298	2.1084	2.2655	2.9589		2.6135	2.9358	1.3372	1.0837	3.3728	3.8950	2.2294
C6	1.5298	2.1084	2.2655	2.9589	2.6135		1.3372	2.9358	3.3728	1.0837	2.2294	3.8950
C7	2.1084	1.5298	2.9589	2.2655	2.9358	1.3372		2.6135	3.8950	2.2294	1.0837	3.3728
C8	2.1084	1.5298	2.9589	2.2655	1.3372	2.9358	2.6135		2.2294	3.8950	3.3728	1.0837
H9	2.3911	3.1914	2.9123	4.0213	1.0837	3.3728	3.8950	2.2294		3.9031	4.8262	2.8386
H10	2.3911	3.1914	2.9123	4.0213	3.3728	1.0837	2.2294	3.8950	3.9031		2.8386	4.8262
H11	3.1914	2.3911	4.0213	2.9123	3.8950	2.2294	1.0837	3.3728	4.8262	2.8386		3.9031
H12	3.1914	2.3911	4.0213	2.9123	2.2294	3.8950	3.3728	1.0837	2.8386	4.8262	3.9031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.323	C1	C2	H7	85.560
C1	C2	H8	85.560	C1	C5	H8	94.440
C1	C5	H9	131.622	C1	C6	H7	94.440
C1	C6	H10	131.622	C2	C1	C3	121.323
C2	C1	C5	85.560	C2	C1	C6	85.560
C2	H7	C6	94.440	C2	H7	H11	131.622
C2	H8	C5	94.440	C2	H8	H12	131.622
C3	C1	C5	118.649	C3	C1	C6	118.649
C4	C2	H7	118.649	C4	C2	H8	118.649
C5	C1	C6	117.345	C5	H8	H12	133.843
C6	H7	H11	133.843	H7	C6	H10	133.843
H8	C5	H9	133.843

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

using model chemistry: B3LYPultrafine/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	-0.099
2	C	-0.099
3	H	0.084
4	H	0.084
5	C	-0.091
6	C	-0.091
7	C	-0.091
8	C	-0.091
9	H	0.099
10	H	0.099
11	H	0.099
12	H	0.099

<r²>	118.689
(<r²>)^1/2	10.894

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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