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	hartrees
Energy at 0K	-232.021970
Energy at 298.15K
HF Energy	-231.667748
Nuclear repulsion energy	209.301500

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	3225	3225	8.11	319.58	0.03	0.06
2	A₁	3127	3127	26.37	164.14	0.11	0.19
3	A₁	1608	1608	0.12	60.70	0.01	0.02
4	A₁	1177	1177	4.28	32.76	0.09	0.17
5	A₁	1038	1038	2.46	7.27	0.57	0.73
6	A₁	952	952	6.94	12.61	0.20	0.33
7	A₁	865	865	0.85	3.98	0.49	0.66
8	A₁	822	822	76.27	4.38	0.03	0.05
9	A₁	391	391	4.83	4.03	0.52	0.69
10	A₂	3191	3191	0.00	167.57	0.75	0.86
11	A₂	1292	1292	0.00	4.71	0.75	0.86
12	A₂	1201	1201	0.00	9.91	0.75	0.86
13	A₂	963	963	0.00	0.16	0.75	0.86
14	A₂	943	943	0.00	2.13	0.75	0.86
15	A₂	790	790	0.00	1.89	0.75	0.86
16	A₂	338	338	0.00	0.75	0.75	0.86
17	B₁	3222	3222	36.12	66.71	0.75	0.86
18	B₁	1583	1583	14.33	0.05	0.75	0.86
19	B₁	1211	1211	2.21	1.44	0.75	0.86
20	B₁	1106	1106	0.38	0.02	0.75	0.86
21	B₁	1007	1007	0.38	5.87	0.75	0.86
22	B₁	727	727	46.93	0.83	0.75	0.86
23	B₂	3193	3193	24.57	45.28	0.75	0.86
24	B₂	3120	3120	14.24	117.12	0.75	0.86
25	B₂	1305	1305	36.89	0.00	0.75	0.86
26	B₂	1164	1164	7.12	0.18	0.75	0.86
27	B₂	974	974	2.91	1.41	0.75	0.86
28	B₂	937	937	6.56	0.15	0.75	0.86
29	B₂	839	839	10.59	0.26	0.75	0.86
30	B₂	489	489	4.76	2.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.523
C2	0.000	-0.786	0.523
H3	0.000	1.348	1.453
H4	0.000	-1.348	1.453
C5	-1.298	0.669	-0.264
C6	1.298	0.669	-0.264
C7	1.298	-0.669	-0.264
C8	-1.298	-0.669	-0.264
H9	-1.940	1.413	-0.710
H10	1.940	1.413	-0.710
H11	1.940	-1.413	-0.710
H12	-1.940	-1.413	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5728	1.0860	2.3279	1.5226	1.5226	2.1028	2.1028	2.3828	2.3828	3.1817	3.1817
C2	1.5728		2.3279	1.0860	2.1028	2.1028	1.5226	1.5226	3.1817	3.1817	2.3828	2.3828
H3	1.0860	2.3279		2.6957	2.2570	2.2570	2.9495	2.9495	2.9062	2.9062	4.0082	4.0082
H4	2.3279	1.0860	2.6957		2.9495	2.9495	2.2570	2.2570	4.0082	4.0082	2.9062	2.9062
C5	1.5226	2.1028	2.2570	2.9495		2.5956	2.9199	1.3375	1.0796	3.3521	3.8752	2.2240
C6	1.5226	2.1028	2.2570	2.9495	2.5956		1.3375	2.9199	3.3521	1.0796	2.2240	3.8752
C7	2.1028	1.5226	2.9495	2.2570	2.9199	1.3375		2.5956	3.8752	2.2240	1.0796	3.3521
C8	2.1028	1.5226	2.9495	2.2570	1.3375	2.9199	2.5956		2.2240	3.8752	3.3521	1.0796
H9	2.3828	3.1817	2.9062	4.0082	1.0796	3.3521	3.8752	2.2240		3.8802	4.8006	2.8267
H10	2.3828	3.1817	2.9062	4.0082	3.3521	1.0796	2.2240	3.8752	3.8802		2.8267	4.8006
H11	3.1817	2.3828	4.0082	2.9062	3.8752	2.2240	1.0796	3.3521	4.8006	2.8267		3.8802
H12	3.1817	2.3828	4.0082	2.9062	2.2240	3.8752	3.3521	1.0796	2.8267	4.8006	3.8802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.129	C1	C2	H7	85.569
C1	C2	H8	85.569	C1	C5	H8	94.431
C1	C5	H9	131.860	C1	C6	H7	94.431
C1	C6	H10	131.860	C2	C1	C3	121.129
C2	C1	C5	85.569	C2	C1	C6	85.569
C2	H7	C6	94.431	C2	H7	H11	131.860
C2	H8	C5	94.431	C2	H8	H12	131.860
C3	C1	C5	118.862	C3	C1	C6	118.862
C4	C2	H7	118.862	C4	C2	H8	118.862
C5	C1	C6	116.935	C5	H8	H12	133.606
C6	H7	H11	133.606	H7	C6	H10	133.606
H8	C5	H9	133.606

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

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

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