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	hartrees
Energy at 0K	-231.891380
Energy at 298.15K
HF Energy	-231.891380
Nuclear repulsion energy	208.292146

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	3131	3095	9.39	354.98	0.03	0.06
2	A₁	3029	2995	26.07	187.12	0.11	0.19
3	A₁	1577	1559	0.13	69.85	0.01	0.02
4	A₁	1139	1126	4.93	30.20	0.10	0.18
5	A₁	993	982	2.36	8.59	0.62	0.77
6	A₁	923	912	3.31	10.75	0.24	0.38
7	A₁	848	839	0.66	4.06	0.42	0.59
8	A₁	790	781	78.65	3.36	0.02	0.04
9	A₁	376	372	4.90	5.28	0.53	0.69
10	A₂	3097	3062	0.00	196.70	0.75	0.86
11	A₂	1237	1224	0.00	6.19	0.75	0.86
12	A₂	1149	1137	0.00	11.27	0.75	0.86
13	A₂	932	921	0.00	0.94	0.75	0.86
14	A₂	898	888	0.00	1.42	0.75	0.86
15	A₂	763	754	0.00	1.25	0.75	0.86
16	A₂	329	326	0.00	0.74	0.75	0.86
17	B₁	3127	3092	42.50	76.52	0.75	0.86
18	B₁	1550	1533	15.48	0.25	0.75	0.86
19	B₁	1148	1135	0.74	2.52	0.75	0.86
20	B₁	1065	1053	0.29	0.05	0.75	0.86
21	B₁	975	964	0.02	5.65	0.75	0.86
22	B₁	695	688	47.01	1.46	0.75	0.86
23	B₂	3099	3064	28.86	51.51	0.75	0.86
24	B₂	3022	2988	14.22	132.66	0.75	0.86
25	B₂	1253	1239	38.23	0.00	0.75	0.86
26	B₂	1114	1102	6.62	0.14	0.75	0.86
27	B₂	932	921	2.48	0.93	0.75	0.86
28	B₂	901	890	7.33	0.43	0.75	0.86
29	B₂	806	797	12.01	0.30	0.75	0.86
30	B₂	468	463	4.25	2.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.522
C2	0.000	-0.788	0.522
H3	0.000	1.353	1.463
H4	0.000	-1.353	1.463
C5	-1.304	0.672	-0.265
C6	1.304	0.672	-0.265
C7	1.304	-0.672	-0.265
C8	-1.304	-0.672	-0.265
H9	-1.952	1.427	-0.711
H10	1.952	1.427	-0.711
H11	1.952	-1.427	-0.711
H12	-1.952	-1.427	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5767	1.0972	2.3390	1.5279	1.5279	2.1103	2.1103	2.3959	2.3959	3.2001	3.2001
C2	1.5767		2.3390	1.0972	2.1103	2.1103	1.5279	1.5279	3.2001	3.2001	2.3959	2.3959
H3	1.0972	2.3390		2.7063	2.2694	2.2694	2.9644	2.9644	2.9228	2.9228	4.0333	4.0333
H4	2.3390	1.0972	2.7063		2.9644	2.9644	2.2694	2.2694	4.0333	4.0333	2.9228	2.9228
C5	1.5279	2.1103	2.2694	2.9644		2.6089	2.9348	1.3440	1.0905	3.3727	3.9002	2.2417
C6	1.5279	2.1103	2.2694	2.9644	2.6089		1.3440	2.9348	3.3727	1.0905	2.2417	3.9002
C7	2.1103	1.5279	2.9644	2.2694	2.9348	1.3440		2.6089	3.9002	2.2417	1.0905	3.3727
C8	2.1103	1.5279	2.9644	2.2694	1.3440	2.9348	2.6089		2.2417	3.9002	3.3727	1.0905
H9	2.3959	3.2001	2.9228	4.0333	1.0905	3.3727	3.9002	2.2417		3.9043	4.8364	2.8543
H10	2.3959	3.2001	2.9228	4.0333	3.3727	1.0905	2.2417	3.9002	3.9043		2.8543	4.8364
H11	3.2001	2.3959	4.0333	2.9228	3.9002	2.2417	1.0905	3.3727	4.8364	2.8543		3.9043
H12	3.2001	2.3959	4.0333	2.9228	2.2417	3.9002	3.3727	1.0905	2.8543	4.8364	3.9043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.982	C1	C2	H7	85.633
C1	C2	H8	85.633	C1	C5	H8	94.367
C1	C5	H9	131.702	C1	C6	H7	94.367
C1	C6	H10	131.702	C2	C1	C3	120.982
C2	C1	C5	85.633	C2	C1	C6	85.633
C2	H7	C6	94.367	C2	H7	H11	131.702
C2	H8	C5	94.367	C2	H8	H12	131.702
C3	C1	C5	118.735	C3	C1	C6	118.735
C4	C2	H7	118.735	C4	C2	H8	118.735
C5	C1	C6	117.249	C5	H8	H12	133.829
C6	H7	H11	133.829	H7	C6	H10	133.829
H8	C5	H9	133.829

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

using model chemistry: PBEPBEultrafine/aug-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	-0.035
2	C	-0.035
3	H	0.315
4	H	0.315
5	C	-0.593
6	C	-0.593
7	C	-0.593
8	C	-0.593
9	H	0.453
10	H	0.453
11	H	0.453
12	H	0.453

<r²>	119.525
(<r²>)^1/2	10.933

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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