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	hartrees
Energy at 0K	-231.895666
Energy at 298.15K
HF Energy	-231.895666
Nuclear repulsion energy	208.312008

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	3137	3099	8.76	338.35	0.03	0.07
2	A₁	3034	2997	25.96	175.48	0.11	0.20
3	A₁	1580	1561	0.07	45.30	0.02	0.05
4	A₁	1141	1127	4.81	25.29	0.12	0.22
5	A₁	995	983	2.35	9.25	0.69	0.81
6	A₁	924	913	3.11	9.92	0.23	0.38
7	A₁	851	841	0.38	4.55	0.65	0.79
8	A₁	790	781	75.42	5.19	0.04	0.07
9	A₁	377	372	4.59	8.09	0.56	0.72
10	A₂	3104	3066	0.00	189.78	0.75	0.86
11	A₂	1241	1226	0.00	5.68	0.75	0.86
12	A₂	1151	1137	0.00	12.61	0.75	0.86
13	A₂	933	922	0.00	0.68	0.75	0.86
14	A₂	899	888	0.00	0.97	0.75	0.86
15	A₂	764	755	0.00	1.84	0.75	0.86
16	A₂	330	326	0.00	1.51	0.75	0.86
17	B₁	3134	3096	42.71	71.02	0.75	0.86
18	B₁	1553	1535	13.96	1.06	0.75	0.86
19	B₁	1150	1136	0.76	2.64	0.75	0.86
20	B₁	1067	1054	0.24	0.01	0.75	0.86
21	B₁	976	964	0.00	6.48	0.75	0.86
22	B₁	696	688	46.77	2.99	0.75	0.86
23	B₂	3105	3068	28.36	49.96	0.75	0.86
24	B₂	3027	2991	14.24	130.76	0.75	0.86
25	B₂	1255	1240	37.87	0.02	0.75	0.86
26	B₂	1116	1103	6.22	0.24	0.75	0.86
27	B₂	932	921	2.49	0.48	0.75	0.86
28	B₂	901	890	7.50	0.41	0.75	0.86
29	B₂	807	797	12.06	0.82	0.75	0.86
30	B₂	468	463	4.52	3.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.522
C2	0.000	-0.788	0.522
H3	0.000	1.352	1.463
H4	0.000	-1.352	1.463
C5	-1.305	0.672	-0.264
C6	1.305	0.672	-0.264
C7	1.305	-0.672	-0.264
C8	-1.305	-0.672	-0.264
H9	-1.952	1.427	-0.711
H10	1.952	1.427	-0.711
H11	1.952	-1.427	-0.711
H12	-1.952	-1.427	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5758	1.0972	2.3378	1.5277	1.5277	2.1099	2.1099	2.3960	2.3960	3.1997	3.1997
C2	1.5758		2.3378	1.0972	2.1099	2.1099	1.5277	1.5277	3.1997	3.1997	2.3960	2.3960
H3	1.0972	2.3378		2.7044	2.2690	2.2690	2.9637	2.9637	2.9229	2.9229	4.0326	4.0326
H4	2.3378	1.0972	2.7044		2.9637	2.9637	2.2690	2.2690	4.0326	4.0326	2.9229	2.9229
C5	1.5277	2.1099	2.2690	2.9637		2.6091	2.9349	1.3441	1.0905	3.3730	3.9005	2.2418
C6	1.5277	2.1099	2.2690	2.9637	2.6091		1.3441	2.9349	3.3730	1.0905	2.2418	3.9005
C7	2.1099	1.5277	2.9637	2.2690	2.9349	1.3441		2.6091	3.9005	2.2418	1.0905	3.3730
C8	2.1099	1.5277	2.9637	2.2690	1.3441	2.9349	2.6091		2.2418	3.9005	3.3730	1.0905
H9	2.3960	3.1997	2.9229	4.0326	1.0905	3.3730	3.9005	2.2418		3.9049	4.8368	2.8542
H10	2.3960	3.1997	2.9229	4.0326	3.3730	1.0905	2.2418	3.9005	3.9049		2.8542	4.8368
H11	3.1997	2.3960	4.0326	2.9229	3.9005	2.2418	1.0905	3.3730	4.8368	2.8542		3.9049
H12	3.1997	2.3960	4.0326	2.9229	2.2418	3.9005	3.3730	1.0905	2.8542	4.8368	3.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.951	C1	C2	H7	85.652
C1	C2	H8	85.652	C1	C5	H8	94.348
C1	C5	H9	131.729	C1	C6	H7	94.348
C1	C6	H10	131.729	C2	C1	C3	120.951
C2	C1	C5	85.652	C2	C1	C6	85.652
C2	H7	C6	94.348	C2	H7	H11	131.729
C2	H8	C5	94.348	C2	H8	H12	131.729
C3	C1	C5	118.719	C3	C1	C6	118.719
C4	C2	H7	118.719	C4	C2	H8	118.719
C5	C1	C6	117.285	C5	H8	H12	133.820
C6	H7	H11	133.820	H7	C6	H10	133.820
H8	C5	H9	133.820

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.043
2	C	0.043
3	H	0.050
4	H	0.050
5	C	-0.154
6	C	-0.154
7	C	-0.154
8	C	-0.154
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107

<r²>	119.407
(<r²>)^1/2	10.927

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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