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	hartrees
Energy at 0K	-231.998244
Energy at 298.15K
HF Energy	-231.998244
Nuclear repulsion energy	207.035924

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	3302	3302	7.99	241.97	0.02	0.05
2	A₁	3194	3194	44.57	126.93	0.12	0.21
3	A₁	1640	1640	0.03	37.79	0.10	0.18
4	A₁	1204	1204	5.99	30.08	0.13	0.23
5	A₁	1066	1066	0.81	8.25	0.59	0.74
6	A₁	975	975	16.65	14.92	0.21	0.35
7	A₁	892	892	1.35	5.67	0.74	0.85
8	A₁	835	835	119.01	6.91	0.03	0.06
9	A₁	396	396	8.29	8.02	0.58	0.74
10	A₂	3258	3258	0.00	119.92	0.75	0.86
11	A₂	1311	1311	0.00	5.82	0.75	0.86
12	A₂	1233	1233	0.00	10.97	0.75	0.86
13	A₂	981	981	0.00	0.01	0.75	0.86
14	A₂	966	966	0.00	2.35	0.75	0.86
15	A₂	812	812	0.00	6.78	0.75	0.86
16	A₂	344	344	0.00	3.28	0.75	0.86
17	B₁	3298	3298	44.99	51.45	0.75	0.86
18	B₁	1609	1609	12.51	1.89	0.75	0.86
19	B₁	1230	1230	0.02	0.14	0.75	0.86
20	B₁	1119	1119	3.42	1.36	0.75	0.86
21	B₁	1035	1035	0.00	6.99	0.75	0.86
22	B₁	752	752	70.01	1.10	0.75	0.86
23	B₂	3260	3260	20.70	30.98	0.75	0.86
24	B₂	3181	3181	15.99	101.55	0.75	0.86
25	B₂	1316	1316	39.40	0.07	0.75	0.86
26	B₂	1196	1196	9.81	0.28	0.75	0.86
27	B₂	995	995	1.03	5.93	0.75	0.86
28	B₂	969	969	6.73	0.00	0.75	0.86
29	B₂	852	852	20.22	0.57	0.75	0.86
30	B₂	501	501	5.42	5.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.532
C2	0.000	-0.794	0.532
H3	0.000	1.368	1.458
H4	0.000	-1.368	1.458
C5	-1.313	0.677	-0.269
C6	1.313	0.677	-0.269
C7	1.313	-0.677	-0.269
C8	-1.313	-0.677	-0.269
H9	-1.957	1.427	-0.709
H10	1.957	1.427	-0.709
H11	1.957	-1.427	-0.709
H12	-1.957	-1.427	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5889	1.0891	2.3521	1.5426	1.5426	2.1287	2.1287	2.4023	2.4023	3.2102	3.2102
C2	1.5889		2.3521	1.0891	2.1287	2.1287	1.5426	1.5426	3.2102	3.2102	2.4023	2.4023
H3	1.0891	2.3521		2.7354	2.2769	2.2769	2.9814	2.9814	2.9207	2.9207	4.0419	4.0419
H4	2.3521	1.0891	2.7354		2.9814	2.9814	2.2769	2.2769	4.0419	4.0419	2.9207	2.9207
C5	1.5426	2.1287	2.2769	2.9814		2.6259	2.9545	1.3541	1.0820	3.3837	3.9133	2.2439
C6	1.5426	2.1287	2.2769	2.9814	2.6259		1.3541	2.9545	3.3837	1.0820	2.2439	3.9133
C7	2.1287	1.5426	2.9814	2.2769	2.9545	1.3541		2.6259	3.9133	2.2439	1.0820	3.3837
C8	2.1287	1.5426	2.9814	2.2769	1.3541	2.9545	2.6259		2.2439	3.9133	3.3837	1.0820
H9	2.4023	3.2102	2.9207	4.0419	1.0820	3.3837	3.9133	2.2439		3.9143	4.8441	2.8537
H10	2.4023	3.2102	2.9207	4.0419	3.3837	1.0820	2.2439	3.9133	3.9143		2.8537	4.8441
H11	3.2102	2.4023	4.0419	2.9207	3.9133	2.2439	1.0820	3.3837	4.8441	2.8537		3.9143
H12	3.2102	2.4023	4.0419	2.9207	2.2439	3.9133	3.3837	1.0820	2.8537	4.8441	3.9143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.759	C1	C2	H7	85.636
C1	C2	H8	85.636	C1	C5	H8	94.364
C1	C5	H9	131.697	C1	C6	H7	94.364
C1	C6	H10	131.697	C2	C1	C3	121.759
C2	C1	C5	85.636	C2	C1	C6	85.636
C2	H7	C6	94.364	C2	H7	H11	131.697
C2	H8	C5	94.364	C2	H8	H12	131.697
C3	C1	C5	118.797	C3	C1	C6	118.797
C4	C2	H7	118.797	C4	C2	H8	118.797
C5	C1	C6	116.666	C5	H8	H12	133.868
C6	H7	H11	133.868	H7	C6	H10	133.868
H8	C5	H9	133.868

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

using model chemistry: wB97X-D/SDD

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	-0.251
2	C	-0.251
3	H	0.241
4	H	0.241
5	C	-0.227
6	C	-0.227
7	C	-0.227
8	C	-0.227
9	H	0.232
10	H	0.232
11	H	0.232
12	H	0.232

<r²>	120.057
(<r²>)^1/2	10.957

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

using model chemistry: wB97X-D/SDD

States and conformations

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