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	hartrees
Energy at 0K	-231.838600
Energy at 298.15K
HF Energy	-231.838600
Nuclear repulsion energy	209.244650

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	3254	3102	7.85	271.24	0.03	0.07
2	A₁	3142	2995	31.77	145.75	0.15	0.25
3	A₁	1670	1592	0.16	27.64	0.06	0.12
4	A₁	1208	1151	5.01	17.17	0.21	0.35
5	A₁	1054	1005	1.70	14.85	0.71	0.83
6	A₁	976	930	5.71	11.64	0.30	0.46
7	A₁	901	859	0.11	6.89	0.70	0.82
8	A₁	828	789	73.97	5.84	0.15	0.27
9	A₁	394	376	4.11	12.53	0.64	0.78
10	A₂	3220	3069	0.00	166.14	0.75	0.86
11	A₂	1319	1258	0.00	7.38	0.75	0.86
12	A₂	1218	1161	0.00	11.75	0.75	0.86
13	A₂	984	938	0.00	0.23	0.75	0.86
14	A₂	939	895	0.00	0.10	0.75	0.86
15	A₂	791	754	0.00	3.25	0.75	0.86
16	A₂	338	323	0.00	2.85	0.75	0.86
17	B₁	3251	3098	46.72	58.00	0.75	0.86
18	B₁	1642	1565	8.54	2.21	0.75	0.86
19	B₁	1235	1177	1.54	3.16	0.75	0.86
20	B₁	1120	1067	0.04	0.05	0.75	0.86
21	B₁	1027	979	0.02	9.28	0.75	0.86
22	B₁	732	698	42.36	5.20	0.75	0.86
23	B₂	3221	3070	28.45	43.04	0.75	0.86
24	B₂	3135	2988	16.55	120.76	0.75	0.86
25	B₂	1319	1257	36.79	0.01	0.75	0.86
26	B₂	1180	1124	5.10	0.82	0.75	0.86
27	B₂	973	927	2.59	0.67	0.75	0.86
28	B₂	935	891	9.33	0.49	0.75	0.86
29	B₂	850	811	9.60	2.08	0.75	0.86
30	B₂	493	470	6.24	6.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.519
C2	0.000	-0.781	0.519
H3	0.000	1.341	1.458
H4	0.000	-1.341	1.458
C5	-1.300	0.669	-0.263
C6	1.300	0.669	-0.263
C7	1.300	-0.669	-0.263
C8	-1.300	-0.669	-0.263
H9	-1.946	1.422	-0.707
H10	1.946	1.422	-0.707
H11	1.946	-1.422	-0.707
H12	-1.946	-1.422	-0.707

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5621	1.0938	2.3210	1.5217	1.5217	2.0989	2.0989	2.3875	2.3875	3.1848	3.1848
C2	1.5621		2.3210	1.0938	2.0989	2.0989	1.5217	1.5217	3.1848	3.1848	2.3875	2.3875
H3	1.0938	2.3210		2.6827	2.2599	2.2599	2.9490	2.9490	2.9125	2.9125	4.0140	4.0140
H4	2.3210	1.0938	2.6827		2.9490	2.9490	2.2599	2.2599	4.0140	4.0140	2.9125	2.9125
C5	1.5217	2.0989	2.2599	2.9490		2.6007	2.9247	1.3379	1.0866	3.3617	3.8867	2.2329
C6	1.5217	2.0989	2.2599	2.9490	2.6007		1.3379	2.9247	3.3617	1.0866	2.2329	3.8867
C7	2.0989	1.5217	2.9490	2.2599	2.9247	1.3379		2.6007	3.8867	2.2329	1.0866	3.3617
C8	2.0989	1.5217	2.9490	2.2599	1.3379	2.9247	2.6007		2.2329	3.8867	3.3617	1.0866
H9	2.3875	3.1848	2.9125	4.0140	1.0866	3.3617	3.8867	2.2329		3.8914	4.8199	2.8440
H10	2.3875	3.1848	2.9125	4.0140	3.3617	1.0866	2.2329	3.8867	3.8914		2.8440	4.8199
H11	3.1848	2.3875	4.0140	2.9125	3.8867	2.2329	1.0866	3.3617	4.8199	2.8440		3.8914
H12	3.1848	2.3875	4.0140	2.9125	2.2329	3.8867	3.3617	1.0866	2.8440	4.8199	3.8914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.811	C1	C2	H7	85.775
C1	C2	H8	85.775	C1	C5	H8	94.225
C1	C5	H9	131.800	C1	C6	H7	94.225
C1	C6	H10	131.800	C2	C1	C3	120.811
C2	C1	C5	85.775	C2	C1	C6	85.775
C2	H7	C6	94.225	C2	H7	H11	131.800
C2	H8	C5	94.225	C2	H8	H12	131.800
C3	C1	C5	118.639	C3	C1	C6	118.639
C4	C2	H7	118.639	C4	C2	H8	118.639
C5	C1	C6	117.422	C5	H8	H12	133.872
C6	H7	H11	133.872	H7	C6	H10	133.872
H8	C5	H9	133.872

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

using model chemistry: PBE1PBE/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	-0.241
2	C	-0.241
3	H	0.179
4	H	0.179
5	C	-0.130
6	C	-0.130
7	C	-0.130
8	C	-0.130
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160

<r²>	117.936
(<r²>)^1/2	10.860

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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