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	hartrees
Energy at 0K	-231.982090
Energy at 298.15K
HF Energy	-231.665565
Nuclear repulsion energy	209.090555

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	3228	3097	8.20	302.16	0.04	0.07
2	A₁	3130	3003	28.84	158.35	0.11	0.20
3	A₁	1609	1544	0.07	32.87	0.04	0.07
4	A₁	1179	1131	4.39	24.47	0.14	0.25
5	A₁	1040	997	2.57	9.13	0.70	0.83
6	A₁	950	912	6.58	11.64	0.21	0.35
7	A₁	866	831	0.41	4.80	0.69	0.82
8	A₁	818	785	72.44	4.95	0.03	0.06
9	A₁	391	375	4.52	7.80	0.59	0.74
10	A₂	3195	3065	0.00	174.09	0.75	0.86
11	A₂	1297	1244	0.00	4.35	0.75	0.86
12	A₂	1207	1158	0.00	11.23	0.75	0.86
13	A₂	962	923	0.00	0.25	0.75	0.86
14	A₂	936	898	0.00	1.24	0.75	0.86
15	A₂	791	759	0.00	2.43	0.75	0.86
16	A₂	339	325	0.00	1.65	0.75	0.86
17	B₁	3225	3094	39.11	73.26	0.75	0.86
18	B₁	1584	1520	10.85	1.13	0.75	0.86
19	B₁	1212	1163	2.44	1.45	0.75	0.86
20	B₁	1107	1062	0.30	0.00	0.75	0.86
21	B₁	1005	964	0.37	6.85	0.75	0.86
22	B₁	725	695	44.93	2.81	0.75	0.86
23	B₂	3197	3067	25.91	46.28	0.75	0.86
24	B₂	3123	2997	15.14	122.10	0.75	0.86
25	B₂	1308	1255	36.31	0.03	0.75	0.86
26	B₂	1167	1120	6.60	0.52	0.75	0.86
27	B₂	967	928	3.87	0.66	0.75	0.86
28	B₂	938	900	5.70	0.23	0.75	0.86
29	B₂	837	803	10.23	0.94	0.75	0.86
30	B₂	490	470	5.18	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.523
C2	0.000	-0.787	0.523
H3	0.000	1.349	1.453
H4	0.000	-1.349	1.453
C5	-1.300	0.669	-0.264
C6	1.300	0.669	-0.264
C7	1.300	-0.669	-0.264
C8	-1.300	-0.669	-0.264
H9	-1.943	1.414	-0.709
H10	1.943	1.414	-0.709
H11	1.943	-1.414	-0.709
H12	-1.943	-1.414	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5739	1.0865	2.3298	1.5245	1.5245	2.1049	2.1049	2.3851	2.3851	3.1844	3.1844
C2	1.5739		2.3298	1.0865	2.1049	2.1049	1.5245	1.5245	3.1844	3.1844	2.3851	2.3851
H3	1.0865	2.3298		2.6988	2.2586	2.2586	2.9518	2.9518	2.9077	2.9077	4.0109	4.0109
H4	2.3298	1.0865	2.6988		2.9518	2.9518	2.2586	2.2586	4.0109	4.0109	2.9077	2.9077
C5	1.5245	2.1049	2.2586	2.9518		2.6001	2.9243	1.3383	1.0802	3.3576	3.8805	2.2253
C6	1.5245	2.1049	2.2586	2.9518	2.6001		1.3383	2.9243	3.3576	1.0802	2.2253	3.8805
C7	2.1049	1.5245	2.9518	2.2586	2.9243	1.3383		2.6001	3.8805	2.2253	1.0802	3.3576
C8	2.1049	1.5245	2.9518	2.2586	1.3383	2.9243	2.6001		2.2253	3.8805	3.3576	1.0802
H9	2.3851	3.1844	2.9077	4.0109	1.0802	3.3576	3.8805	2.2253		3.8869	4.8070	2.8283
H10	2.3851	3.1844	2.9077	4.0109	3.3576	1.0802	2.2253	3.8805	3.8869		2.8283	4.8070
H11	3.1844	2.3851	4.0109	2.9077	3.8805	2.2253	1.0802	3.3576	4.8070	2.8283		3.8869
H12	3.1844	2.3851	4.0109	2.9077	2.2253	3.8805	3.3576	1.0802	2.8283	4.8070	3.8869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.178	C1	C2	H7	85.569
C1	C2	H8	85.569	C1	C5	H8	94.431
C1	C5	H9	131.860	C1	C6	H7	94.431
C1	C6	H10	131.860	C2	C1	C3	121.178
C2	C1	C5	85.569	C2	C1	C6	85.569
C2	H7	C6	94.431	C2	H7	H11	131.860
C2	H8	C5	94.431	C2	H8	H12	131.860
C3	C1	C5	118.811	C3	C1	C6	118.811
C4	C2	H7	118.811	C4	C2	H8	118.811
C5	C1	C6	117.029	C5	H8	H12	133.607
C6	H7	H11	133.607	H7	C6	H10	133.607
H8	C5	H9	133.607

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

using model chemistry: B2PLYP/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	-0.042
2	C	-0.042
3	H	0.117
4	H	0.117
5	C	-0.172
6	C	-0.172
7	C	-0.172
8	C	-0.172
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	118.670
(<r²>)^1/2	10.894

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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