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	hartrees
Energy at 0K	-231.932602
Energy at 298.15K
HF Energy	-231.630770
Nuclear repulsion energy	208.616778

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	3227	3227	10.75	288.35	0.04	0.07
2	A₁	3128	3128	41.71	155.83	0.14	0.25
3	A₁	1613	1613	0.10	26.29	0.05	0.09
4	A₁	1183	1183	5.02	21.13	0.16	0.27
5	A₁	1045	1045	2.30	10.96	0.72	0.84
6	A₁	955	955	6.41	9.97	0.26	0.41
7	A₁	874	874	0.16	5.23	0.72	0.84
8	A₁	813	813	80.38	5.41	0.08	0.14
9	A₁	391	391	5.33	10.14	0.63	0.77
10	A₂	3194	3194	0.00	180.24	0.75	0.86
11	A₂	1300	1300	0.00	5.88	0.75	0.86
12	A₂	1217	1217	0.00	10.37	0.75	0.86
13	A₂	964	964	0.00	0.41	0.75	0.86
14	A₂	913	913	0.00	0.74	0.75	0.86
15	A₂	791	791	0.00	2.67	0.75	0.86
16	A₂	336	336	0.00	2.17	0.75	0.86
17	B₁	3224	3224	51.86	72.79	0.75	0.86
18	B₁	1588	1588	8.76	1.52	0.75	0.86
19	B₁	1226	1226	2.08	2.14	0.75	0.86
20	B₁	1109	1109	0.49	0.01	0.75	0.86
21	B₁	1010	1010	0.23	7.52	0.75	0.86
22	B₁	717	717	50.34	3.93	0.75	0.86
23	B₂	3195	3195	37.65	49.58	0.75	0.86
24	B₂	3121	3121	18.51	127.03	0.75	0.86
25	B₂	1307	1307	38.24	0.03	0.75	0.86
26	B₂	1171	1171	6.71	0.73	0.75	0.86
27	B₂	951	951	7.23	0.33	0.75	0.86
28	B₂	934	934	3.07	0.84	0.75	0.86
29	B₂	836	836	10.86	1.10	0.75	0.86
30	B₂	490	490	5.49	5.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.524
C2	0.000	-0.788	0.524
H3	0.000	1.349	1.459
H4	0.000	-1.349	1.459
C5	-1.303	0.671	-0.265
C6	1.303	0.671	-0.265
C7	1.303	-0.671	-0.265
C8	-1.303	-0.671	-0.265
H9	-1.946	1.419	-0.714
H10	1.946	1.419	-0.714
H11	1.946	-1.419	-0.714
H12	-1.946	-1.419	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5756	1.0905	2.3322	1.5276	1.5276	2.1090	2.1090	2.3917	2.3917	3.1922	3.1922
C2	1.5756		2.3322	1.0905	2.1090	2.1090	1.5276	1.5276	3.1922	3.1922	2.3917	2.3917
H3	1.0905	2.3322		2.6973	2.2648	2.2648	2.9578	2.9578	2.9186	2.9186	4.0213	4.0213
H4	2.3322	1.0905	2.6973		2.9578	2.9578	2.2648	2.2648	4.0213	4.0213	2.9186	2.9186
C5	1.5276	2.1090	2.2648	2.9578		2.6058	2.9310	1.3418	1.0841	3.3644	3.8892	2.2320
C6	1.5276	2.1090	2.2648	2.9578	2.6058		1.3418	2.9310	3.3644	1.0841	2.2320	3.8892
C7	2.1090	1.5276	2.9578	2.2648	2.9310	1.3418		2.6058	3.8892	2.2320	1.0841	3.3644
C8	2.1090	1.5276	2.9578	2.2648	1.3418	2.9310	2.6058		2.2320	3.8892	3.3644	1.0841
H9	2.3917	3.1922	2.9186	4.0213	1.0841	3.3644	3.8892	2.2320		3.8929	4.8170	2.8371
H10	2.3917	3.1922	2.9186	4.0213	3.3644	1.0841	2.2320	3.8892	3.8929		2.8371	4.8170
H11	3.1922	2.3917	4.0213	2.9186	3.8892	2.2320	1.0841	3.3644	4.8170	2.8371		3.8929
H12	3.1922	2.3917	4.0213	2.9186	2.2320	3.8892	3.3644	1.0841	2.8371	4.8170	3.8929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.953	C1	C2	H7	85.610
C1	C2	H8	85.610	C1	C5	H8	94.390
C1	C5	H9	131.887	C1	C6	H7	94.390
C1	C6	H10	131.887	C2	C1	C3	120.953
C2	C1	C5	85.610	C2	C1	C6	85.610
C2	H7	C6	94.390	C2	H7	H11	131.887
C2	H8	C5	94.390	C2	H8	H12	131.887
C3	C1	C5	118.833	C3	C1	C6	118.833
C4	C2	H7	118.833	C4	C2	H8	118.833
C5	C1	C6	117.057	C5	H8	H12	133.604
C6	H7	H11	133.604	H7	C6	H10	133.604
H8	C5	H9	133.604

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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