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	hartrees
Energy at 0K	-232.107610
Energy at 298.15K
HF Energy	-232.107610
Nuclear repulsion energy	209.409270

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	3232	3084	10.38	278.69	0.04	0.07
2	A₁	3128	2985	41.43	154.60	0.14	0.25
3	A₁	1653	1577	0.13	33.81	0.06	0.11
4	A₁	1198	1143	5.84	20.41	0.16	0.27
5	A₁	1047	1000	1.85	10.28	0.67	0.80
6	A₁	966	922	5.95	9.72	0.28	0.44
7	A₁	892	851	0.02	5.09	0.68	0.81
8	A₁	821	783	85.45	5.06	0.08	0.15
9	A₁	392	374	5.64	9.85	0.62	0.76
10	A₂	3196	3050	0.00	174.75	0.75	0.86
11	A₂	1307	1248	0.00	7.20	0.75	0.86
12	A₂	1212	1157	0.00	10.00	0.75	0.86
13	A₂	974	930	0.00	0.30	0.75	0.86
14	A₂	936	894	0.00	0.89	0.75	0.86
15	A₂	795	759	0.00	2.65	0.75	0.86
16	A₂	341	325	0.00	2.18	0.75	0.86
17	B₁	3228	3081	52.20	69.31	0.75	0.86
18	B₁	1625	1551	9.86	1.67	0.75	0.86
19	B₁	1223	1168	1.54	1.85	0.75	0.86
20	B₁	1111	1061	0.45	0.07	0.75	0.86
21	B₁	1017	970	0.03	7.00	0.75	0.86
22	B₁	723	690	50.31	3.72	0.75	0.86
23	B₂	3198	3052	39.12	45.99	0.75	0.86
24	B₂	3120	2978	18.52	127.62	0.75	0.86
25	B₂	1310	1250	40.07	0.01	0.75	0.86
26	B₂	1172	1119	6.18	0.64	0.75	0.86
27	B₂	970	926	2.64	1.20	0.75	0.86
28	B₂	940	897	8.11	0.45	0.75	0.86
29	B₂	846	807	13.03	1.09	0.75	0.86
30	B₂	493	471	5.72	5.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.521
C2	0.000	-0.782	0.521
H3	0.000	1.342	1.457
H4	0.000	-1.342	1.457
C5	-1.299	0.667	-0.264
C6	1.299	0.667	-0.264
C7	1.299	-0.667	-0.264
C8	-1.299	-0.667	-0.264
H9	-1.944	1.417	-0.709
H10	1.944	1.417	-0.709
H11	1.944	-1.417	-0.709
H12	-1.944	-1.417	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5647	1.0907	2.3216	1.5218	1.5218	2.0987	2.0987	2.3861	2.3861	3.1822	3.1822
C2	1.5647		2.3216	1.0907	2.0987	2.0987	1.5218	1.5218	3.1822	3.1822	2.3861	2.3861
H3	1.0907	2.3216		2.6844	2.2592	2.2592	2.9473	2.9473	2.9114	2.9114	4.0102	4.0102
H4	2.3216	1.0907	2.6844		2.9473	2.9473	2.2592	2.2592	4.0102	4.0102	2.9114	2.9114
C5	1.5218	2.0987	2.2592	2.9473		2.5975	2.9204	1.3348	1.0842	3.3575	3.8800	2.2264
C6	1.5218	2.0987	2.2592	2.9473	2.5975		1.3348	2.9204	3.3575	1.0842	2.2264	3.8800
C7	2.0987	1.5218	2.9473	2.2592	2.9204	1.3348		2.5975	3.8800	2.2264	1.0842	3.3575
C8	2.0987	1.5218	2.9473	2.2592	1.3348	2.9204	2.5975		2.2264	3.8800	3.3575	1.0842
H9	2.3861	3.1822	2.9114	4.0102	1.0842	3.3575	3.8800	2.2264		3.8873	4.8101	2.8331
H10	2.3861	3.1822	2.9114	4.0102	3.3575	1.0842	2.2264	3.8800	3.8873		2.8331	4.8101
H11	3.1822	2.3861	4.0102	2.9114	3.8800	2.2264	1.0842	3.3575	4.8101	2.8331		3.8873
H12	3.1822	2.3861	4.0102	2.9114	2.2264	3.8800	3.3575	1.0842	2.8331	4.8101	3.8873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.882	C1	C2	H7	85.667
C1	C2	H8	85.667	C1	C5	H8	94.333
C1	C5	H9	131.857	C1	C6	H7	94.333
C1	C6	H10	131.857	C2	C1	C3	120.882
C2	C1	C5	85.667	C2	C1	C6	85.667
C2	H7	C6	94.333	C2	H7	H11	131.857
C2	H8	C5	94.333	C2	H8	H12	131.857
C3	C1	C5	118.776	C3	C1	C6	118.776
C4	C2	H7	118.776	C4	C2	H8	118.776
C5	C1	C6	117.169	C5	H8	H12	133.707
C6	H7	H11	133.707	H7	C6	H10	133.707
H8	C5	H9	133.707

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

using model chemistry: mPW1PW91/6-311G*

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	-0.280
2	C	-0.280
3	H	0.222
4	H	0.222
5	C	-0.160
6	C	-0.160
7	C	-0.160
8	C	-0.160
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.189

<r²>	118.069
(<r²>)^1/2	10.866

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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