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	hartrees
Energy at 0K	-232.061001
Energy at 298.15K
HF Energy	-232.061001
Nuclear repulsion energy	209.340563

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	3247	3247	7.28	261.93	0.04	0.07
2	A₁	3151	3151	28.83	144.03	0.14	0.25
3	A₁	1666	1666	0.09	33.59	0.06	0.12
4	A₁	1197	1197	5.47	20.91	0.16	0.27
5	A₁	1046	1046	1.79	9.23	0.65	0.79
6	A₁	969	969	7.23	10.91	0.29	0.45
7	A₁	893	893	0.01	5.18	0.67	0.80
8	A₁	826	826	84.26	5.49	0.09	0.16
9	A₁	393	393	5.54	9.56	0.62	0.76
10	A₂	3213	3213	0.00	160.43	0.75	0.86
11	A₂	1308	1308	0.00	7.20	0.75	0.86
12	A₂	1207	1207	0.00	8.74	0.75	0.86
13	A₂	978	978	0.00	0.05	0.75	0.86
14	A₂	950	950	0.00	0.80	0.75	0.86
15	A₂	788	788	0.00	3.28	0.75	0.86
16	A₂	337	337	0.00	2.30	0.75	0.86
17	B₁	3245	3245	36.88	63.92	0.75	0.86
18	B₁	1638	1638	9.94	1.54	0.75	0.86
19	B₁	1223	1223	1.75	1.14	0.75	0.86
20	B₁	1108	1108	0.24	0.21	0.75	0.86
21	B₁	1016	1016	0.01	7.47	0.75	0.86
22	B₁	727	727	51.50	3.45	0.75	0.86
23	B₂	3215	3215	24.58	43.02	0.75	0.86
24	B₂	3145	3145	12.56	115.73	0.75	0.86
25	B₂	1307	1307	39.09	0.01	0.75	0.86
26	B₂	1168	1168	5.97	0.65	0.75	0.86
27	B₂	982	982	1.71	1.29	0.75	0.86
28	B₂	934	934	9.70	0.09	0.75	0.86
29	B₂	848	848	12.77	1.09	0.75	0.86
30	B₂	490	490	5.45	5.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.524
C2	0.000	-0.783	0.524
H3	0.000	1.340	1.460
H4	0.000	-1.340	1.460
C5	-1.299	0.667	-0.265
C6	1.299	0.667	-0.265
C7	1.299	-0.667	-0.265
C8	-1.299	-0.667	-0.265
H9	-1.943	1.416	-0.711
H10	1.943	1.416	-0.711
H11	1.943	-1.416	-0.711
H12	-1.943	-1.416	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5651	1.0894	2.3195	1.5243	1.5243	2.1000	2.1000	2.3873	2.3873	3.1830	3.1830
C2	1.5651		2.3195	1.0894	2.1000	2.1000	1.5243	1.5243	3.1830	3.1830	2.3873	2.3873
H3	1.0894	2.3195		2.6792	2.2619	2.2619	2.9475	2.9475	2.9140	2.9140	4.0098	4.0098
H4	2.3195	1.0894	2.6792		2.9475	2.9475	2.2619	2.2619	4.0098	4.0098	2.9140	2.9140
C5	1.5243	2.1000	2.2619	2.9475		2.5987	2.9206	1.3331	1.0837	3.3574	3.8791	2.2248
C6	1.5243	2.1000	2.2619	2.9475	2.5987		1.3331	2.9206	3.3574	1.0837	2.2248	3.8791
C7	2.1000	1.5243	2.9475	2.2619	2.9206	1.3331		2.5987	3.8791	2.2248	1.0837	3.3574
C8	2.1000	1.5243	2.9475	2.2619	1.3331	2.9206	2.5987		2.2248	3.8791	3.3574	1.0837
H9	2.3873	3.1830	2.9140	4.0098	1.0837	3.3574	3.8791	2.2248		3.8857	4.8082	2.8320
H10	2.3873	3.1830	2.9140	4.0098	3.3574	1.0837	2.2248	3.8791	3.8857		2.8320	4.8082
H11	3.1830	2.3873	4.0098	2.9140	3.8791	2.2248	1.0837	3.3574	4.8082	2.8320		3.8857
H12	3.1830	2.3873	4.0098	2.9140	2.2248	3.8791	3.3574	1.0837	2.8320	4.8082	3.8857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.754	C1	C2	H7	85.634
C1	C2	H8	85.634	C1	C5	H8	94.366
C1	C5	H9	131.780	C1	C6	H7	94.366
C1	C6	H10	131.780	C2	C1	C3	120.754
C2	C1	C5	85.634	C2	C1	C6	85.634
C2	H7	C6	94.366	C2	H7	H11	131.780
C2	H8	C5	94.366	C2	H8	H12	131.780
C3	C1	C5	118.913	C3	C1	C6	118.913
C4	C2	H7	118.913	C4	C2	H8	118.913
C5	C1	C6	116.949	C5	H8	H12	133.754
C6	H7	H11	133.754	H7	C6	H10	133.754
H8	C5	H9	133.754

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

using model chemistry: M06-2X/6-311G*

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	-0.311
2	C	-0.311
3	H	0.236
4	H	0.236
5	C	-0.170
6	C	-0.170
7	C	-0.170
8	C	-0.170
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208

<r²>	118.306
(<r²>)^1/2	10.877

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

using model chemistry: M06-2X/6-311G*

States and conformations

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