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	hartrees
Energy at 0K	-231.864522
Energy at 298.15K
HF Energy	-231.597551
Nuclear repulsion energy	208.688211

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	3260	3260	8.39	270.45	0.03	0.06
2	A₁	3151	3151	35.06	140.71	0.15	0.25
3	A₁	1636	1636	0.05	21.37	0.05	0.10
4	A₁	1197	1197	3.61	18.32	0.22	0.36
5	A₁	1057	1057	2.38	16.41	0.74	0.85
6	A₁	965	965	6.48	12.10	0.25	0.40
7	A₁	883	883	0.28	6.76	0.74	0.85
8	A₁	824	824	63.66	6.06	0.14	0.25
9	A₁	395	395	3.16	12.77	0.65	0.78
10	A₂	3227	3227	0.00	163.55	0.75	0.86
11	A₂	1319	1319	0.00	5.26	0.75	0.86
12	A₂	1226	1226	0.00	12.85	0.75	0.86
13	A₂	976	976	0.00	0.28	0.75	0.86
14	A₂	927	927	0.00	0.05	0.75	0.86
15	A₂	791	791	0.00	3.61	0.75	0.86
16	A₂	335	335	0.00	2.78	0.75	0.86
17	B₁	3257	3257	46.43	57.71	0.75	0.86
18	B₁	1611	1611	8.85	2.01	0.75	0.86
19	B₁	1239	1239	2.83	3.53	0.75	0.86
20	B₁	1122	1122	0.00	0.02	0.75	0.86
21	B₁	1022	1022	0.29	9.88	0.75	0.86
22	B₁	732	732	37.90	5.28	0.75	0.86
23	B₂	3229	3229	27.58	44.21	0.75	0.86
24	B₂	3144	3144	17.66	114.69	0.75	0.86
25	B₂	1325	1325	32.10	0.02	0.75	0.86
26	B₂	1183	1183	4.97	0.95	0.75	0.86
27	B₂	960	960	6.16	0.20	0.75	0.86
28	B₂	934	934	4.82	0.48	0.75	0.86
29	B₂	845	845	6.65	2.31	0.75	0.86
30	B₂	493	493	6.06	6.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.522
C2	0.000	-0.786	0.522
H3	0.000	1.349	1.456
H4	0.000	-1.349	1.456
C5	-1.304	0.671	-0.264
C6	1.304	0.671	-0.264
C7	1.304	-0.671	-0.264
C8	-1.304	-0.671	-0.264
H9	-1.947	1.420	-0.710
H10	1.947	1.420	-0.710
H11	1.947	-1.420	-0.710
H12	-1.947	-1.420	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5726	1.0904	2.3304	1.5265	1.5265	2.1076	2.1076	2.3896	2.3896	3.1899	3.1899
C2	1.5726		2.3304	1.0904	2.1076	2.1076	1.5265	1.5265	3.1899	3.1899	2.3896	2.3896
H3	1.0904	2.3304		2.6972	2.2620	2.2620	2.9561	2.9561	2.9136	2.9136	4.0184	4.0184
H4	2.3304	1.0904	2.6972		2.9561	2.9561	2.2620	2.2620	4.0184	4.0184	2.9136	2.9136
C5	1.5265	2.1076	2.2620	2.9561		2.6072	2.9327	1.3429	1.0830	3.3652	3.8907	2.2329
C6	1.5265	2.1076	2.2620	2.9561	2.6072		1.3429	2.9327	3.3652	1.0830	2.2329	3.8907
C7	2.1076	1.5265	2.9561	2.2620	2.9327	1.3429		2.6072	3.8907	2.2329	1.0830	3.3652
C8	2.1076	1.5265	2.9561	2.2620	1.3429	2.9327	2.6072		2.2329	3.8907	3.3652	1.0830
H9	2.3896	3.1899	2.9136	4.0184	1.0830	3.3652	3.8907	2.2329		3.8938	4.8191	2.8393
H10	2.3896	3.1899	2.9136	4.0184	3.3652	1.0830	2.2329	3.8907	3.8938		2.8393	4.8191
H11	3.1899	2.3896	4.0184	2.9136	3.8907	2.2329	1.0830	3.3652	4.8191	2.8393		3.8938
H12	3.1899	2.3896	4.0184	2.9136	2.2329	3.8907	3.3652	1.0830	2.8393	4.8191	3.8938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.042	C1	C2	H7	85.684
C1	C2	H8	85.684	C1	C5	H8	94.316
C1	C5	H9	131.871	C1	C6	H7	94.316
C1	C6	H10	131.871	C2	C1	C3	121.042
C2	C1	C5	85.684	C2	C1	C6	85.684
C2	H7	C6	94.316	C2	H7	H11	131.871
C2	H8	C5	94.316	C2	H8	H12	131.871
C3	C1	C5	118.679	C3	C1	C6	118.679
C4	C2	H7	118.679	C4	C2	H8	118.679
C5	C1	C6	117.297	C5	H8	H12	133.699
C6	H7	H11	133.699	H7	C6	H10	133.699
H8	C5	H9	133.699

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

using model chemistry: B2PLYP/6-31G**

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	-0.162
2	C	-0.162
3	H	0.111
4	H	0.111
5	C	-0.069
6	C	-0.069
7	C	-0.069
8	C	-0.069
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095

<r²>	118.649
(<r²>)^1/2	10.893

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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