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	hartrees
Energy at 0K	-232.091530
Energy at 298.15K
HF Energy	-232.091530
Nuclear repulsion energy	208.848100

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	3240	3104	8.20	312.91	0.03	0.06
2	A₁	3133	3003	28.97	168.62	0.11	0.19
3	A₁	1647	1578	0.19	71.76	0.01	0.02
4	A₁	1191	1142	4.92	29.71	0.09	0.17
5	A₁	1038	994	1.17	8.48	0.43	0.60
6	A₁	966	925	5.36	12.70	0.26	0.42
7	A₁	882	845	0.27	4.17	0.41	0.58
8	A₁	816	782	84.89	3.67	0.03	0.06
9	A₁	388	371	5.67	4.18	0.53	0.69
10	A₂	3204	3071	0.00	171.93	0.75	0.86
11	A₂	1300	1245	0.00	7.84	0.75	0.86
12	A₂	1201	1151	0.00	8.40	0.75	0.86
13	A₂	971	930	0.00	0.65	0.75	0.86
14	A₂	919	881	0.00	1.55	0.75	0.86
15	A₂	787	754	0.00	1.98	0.75	0.86
16	A₂	336	322	0.00	0.88	0.75	0.86
17	B₁	3237	3102	37.42	67.82	0.75	0.86
18	B₁	1618	1551	14.87	0.09	0.75	0.86
19	B₁	1212	1161	2.10	1.16	0.75	0.86
20	B₁	1106	1060	0.33	0.07	0.75	0.86
21	B₁	1014	972	0.07	6.29	0.75	0.86
22	B₁	718	688	48.30	0.81	0.75	0.86
23	B₂	3206	3072	25.85	45.06	0.75	0.86
24	B₂	3127	2996	16.01	122.73	0.75	0.86
25	B₂	1300	1246	40.11	0.00	0.75	0.86
26	B₂	1158	1110	6.27	0.15	0.75	0.86
27	B₂	953	913	2.56	1.60	0.75	0.86
28	B₂	932	893	7.25	0.44	0.75	0.86
29	B₂	839	804	13.27	0.17	0.75	0.86
30	B₂	489	469	4.99	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.522
C2	0.000	-0.784	0.522
H3	0.000	1.349	1.461
H4	0.000	-1.349	1.461
C5	-1.300	0.671	-0.264
C6	1.300	0.671	-0.264
C7	1.300	-0.671	-0.264
C8	-1.300	-0.671	-0.264
H9	-1.949	1.423	-0.711
H10	1.949	1.423	-0.711
H11	1.949	-1.423	-0.711
H12	-1.949	-1.423	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5677	1.0954	2.3298	1.5239	1.5239	2.1037	2.1037	2.3936	2.3936	3.1923	3.1923
C2	1.5677		2.3298	1.0954	2.1037	2.1037	1.5239	1.5239	3.1923	3.1923	2.3936	2.3936
H3	1.0954	2.3298		2.6972	2.2643	2.2643	2.9573	2.9573	2.9194	2.9194	4.0248	4.0248
H4	2.3298	1.0954	2.6972		2.9573	2.9573	2.2643	2.2643	4.0248	4.0248	2.9194	2.9194
C5	1.5239	2.1037	2.2643	2.9573		2.6002	2.9259	1.3416	1.0892	3.3649	3.8911	2.2371
C6	1.5239	2.1037	2.2643	2.9573	2.6002		1.3416	2.9259	3.3649	1.0892	2.2371	3.8911
C7	2.1037	1.5239	2.9573	2.2643	2.9259	1.3416		2.6002	3.8911	2.2371	1.0892	3.3649
C8	2.1037	1.5239	2.9573	2.2643	1.3416	2.9259	2.6002		2.2371	3.8911	3.3649	1.0892
H9	2.3936	3.1923	2.9194	4.0248	1.0892	3.3649	3.8911	2.2371		3.8981	4.8264	2.8459
H10	2.3936	3.1923	2.9194	4.0248	3.3649	1.0892	2.2371	3.8911	3.8981		2.8459	4.8264
H11	3.1923	2.3936	4.0248	2.9194	3.8911	2.2371	1.0892	3.3649	4.8264	2.8459		3.8981
H12	3.1923	2.3936	4.0248	2.9194	2.2371	3.8911	3.3649	1.0892	2.8459	4.8264	3.8981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.035	C1	C2	H7	85.747
C1	C2	H8	85.747	C1	C5	H8	94.253
C1	C5	H9	131.980	C1	C6	H7	94.253
C1	C6	H10	131.980	C2	C1	C3	121.035
C2	C1	C5	85.747	C2	C1	C6	85.747
C2	H7	C6	94.253	C2	H7	H11	131.980
C2	H8	C5	94.253	C2	H8	H12	131.980
C3	C1	C5	118.732	C3	C1	C6	118.732
C4	C2	H7	118.732	C4	C2	H8	118.732
C5	C1	C6	117.107	C5	H8	H12	133.672
C6	H7	H11	133.672	H7	C6	H10	133.672
H8	C5	H9	133.672

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.715
2	C	0.715
3	H	-0.445
4	H	-0.445
5	C	0.199
6	C	0.199
7	C	0.199
8	C	0.199
9	H	-0.334
10	H	-0.334
11	H	-0.334
12	H	-0.334

<r²>	118.782
(<r²>)^1/2	10.899

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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