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	hartrees
Energy at 0K	-230.783922
Energy at 298.15K
HF Energy	-230.783922
Nuclear repulsion energy	207.713011

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	3291	3125	4.39	221.92	0.02	0.04
2	A₁	3200	3039	15.05	111.52	0.18	0.31
3	A₁	1629	1547	0.25	23.34	0.07	0.12
4	A₁	1180	1121	7.91	19.13	0.22	0.36
5	A₁	1052	999	4.94	12.29	0.75	0.86
6	A₁	950	902	8.85	11.64	0.26	0.41
7	A₁	856	813	0.33	7.16	0.75	0.86
8	A₁	835	793	88.98	7.03	0.10	0.18
9	A₁	397	377	5.01	12.31	0.64	0.78
10	A₂	3251	3087	0.00	132.29	0.75	0.86
11	A₂	1294	1229	0.00	1.93	0.75	0.86
12	A₂	1213	1152	0.00	14.02	0.75	0.86
13	A₂	976	927	0.00	0.05	0.75	0.86
14	A₂	935	888	0.00	0.09	0.75	0.86
15	A₂	818	776	0.00	5.37	0.75	0.86
16	A₂	356	338	0.00	3.36	0.75	0.86
17	B₁	3287	3121	28.56	48.33	0.75	0.86
18	B₁	1602	1521	5.36	2.51	0.75	0.86
19	B₁	1209	1148	0.01	3.65	0.75	0.86
20	B₁	1112	1056	0.47	0.36	0.75	0.86
21	B₁	991	941	1.89	8.64	0.75	0.86
22	B₁	753	715	66.83	3.02	0.75	0.86
23	B₂	3253	3089	13.15	35.65	0.75	0.86
24	B₂	3190	3030	7.00	109.49	0.75	0.86
25	B₂	1311	1245	37.12	0.01	0.75	0.86
26	B₂	1155	1097	13.58	0.74	0.75	0.86
27	B₂	996	946	5.48	0.87	0.75	0.86
28	B₂	974	925	1.68	0.04	0.75	0.86
29	B₂	847	804	11.34	2.51	0.75	0.86
30	B₂	500	475	5.95	7.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.802	0.556
C2	0.000	-0.802	0.556
H3	0.000	1.377	1.479
H4	0.000	-1.377	1.479
C5	-1.291	0.671	-0.278
C6	1.291	0.671	-0.278
C7	1.291	-0.671	-0.278
C8	-1.291	-0.671	-0.278
H9	-1.921	1.416	-0.741
H10	1.921	1.416	-0.741
H11	1.921	-1.416	-0.741
H12	-1.921	-1.416	-0.741

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6043	1.0869	2.3664	1.5429	1.5429	2.1294	2.1294	2.3977	2.3977	3.2082	3.2082
C2	1.6043		2.3664	1.0869	2.1294	2.1294	1.5429	1.5429	3.2082	3.2082	2.3977	2.3977
H3	1.0869	2.3664		2.7541	2.2915	2.2915	2.9914	2.9914	2.9355	2.9355	4.0518	4.0518
H4	2.3664	1.0869	2.7541		2.9914	2.9914	2.2915	2.2915	4.0518	4.0518	2.9355	2.9355
C5	1.5429	2.1294	2.2915	2.9914		2.5828	2.9109	1.3426	1.0794	3.3298	3.8587	2.2287
C6	1.5429	2.1294	2.2915	2.9914	2.5828		1.3426	2.9109	3.3298	1.0794	2.2287	3.8587
C7	2.1294	1.5429	2.9914	2.2915	2.9109	1.3426		2.5828	3.8587	2.2287	1.0794	3.3298
C8	2.1294	1.5429	2.9914	2.2915	1.3426	2.9109	2.5828		2.2287	3.8587	3.3298	1.0794
H9	2.3977	3.2082	2.9355	4.0518	1.0794	3.3298	3.8587	2.2287		3.8418	4.7728	2.8319
H10	2.3977	3.2082	2.9355	4.0518	3.3298	1.0794	2.2287	3.8587	3.8418		2.8319	4.7728
H11	3.2082	2.3977	4.0518	2.9355	3.8587	2.2287	1.0794	3.3298	4.7728	2.8319		3.8418
H12	3.2082	2.3977	4.0518	2.9355	2.2287	3.8587	3.3298	1.0794	2.8319	4.7728	3.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.933	C1	C2	H7	85.133
C1	C2	H8	85.133	C1	C5	H8	94.867
C1	C5	H9	131.411	C1	C6	H7	94.867
C1	C6	H10	131.411	C2	C1	C3	121.933
C2	C1	C5	85.133	C2	C1	C6	85.133
C2	H7	C6	94.867	C2	H7	H11	131.411
C2	H8	C5	94.867	C2	H8	H12	131.411
C3	C1	C5	120.244	C3	C1	C6	120.244
C4	C2	H7	120.244	C4	C2	H8	120.244
C5	C1	C6	113.643	C5	H8	H12	133.622
C6	H7	H11	133.622	H7	C6	H10	133.622
H8	C5	H9	133.622

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

using model chemistry: mPW1PW91/3-21G*

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	-0.344
2	C	-0.344
3	H	0.224
4	H	0.224
5	C	-0.145
6	C	-0.145
7	C	-0.145
8	C	-0.145
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205

<r²>	118.824
(<r²>)^1/2	10.901

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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