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	hartrees
Energy at 0K	-231.988858
Energy at 298.15K
HF Energy	-231.667615
Nuclear repulsion energy	209.056771

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	3224	3224	8.24	319.16	0.03	0.06
2	A₁	3126	3126	26.40	165.81	0.10	0.19
3	A₁	1604	1604	0.11	61.00	0.01	0.02
4	A₁	1175	1175	4.27	32.82	0.09	0.17
5	A₁	1036	1036	2.40	7.40	0.56	0.72
6	A₁	949	949	7.10	12.97	0.19	0.32
7	A₁	863	863	0.71	4.02	0.50	0.66
8	A₁	818	818	76.41	4.43	0.03	0.05
9	A₁	390	390	4.92	4.10	0.52	0.69
10	A₂	3192	3192	0.00	168.72	0.75	0.86
11	A₂	1291	1291	0.00	4.74	0.75	0.86
12	A₂	1203	1203	0.00	9.85	0.75	0.86
13	A₂	960	960	0.00	0.21	0.75	0.86
14	A₂	938	938	0.00	2.10	0.75	0.86
15	A₂	790	790	0.00	1.94	0.75	0.86
16	A₂	338	338	0.00	0.75	0.75	0.86
17	B₁	3222	3222	36.26	66.98	0.75	0.86
18	B₁	1579	1579	14.47	0.06	0.75	0.86
19	B₁	1208	1208	2.35	1.42	0.75	0.86
20	B₁	1104	1104	0.37	0.03	0.75	0.86
21	B₁	1003	1003	0.44	5.91	0.75	0.86
22	B₁	723	723	46.75	0.82	0.75	0.86
23	B₂	3194	3194	24.53	46.05	0.75	0.86
24	B₂	3119	3119	14.51	116.88	0.75	0.86
25	B₂	1304	1304	36.42	0.00	0.75	0.86
26	B₂	1164	1164	7.23	0.17	0.75	0.86
27	B₂	969	969	3.13	1.38	0.75	0.86
28	B₂	937	937	6.14	0.18	0.75	0.86
29	B₂	836	836	10.68	0.25	0.75	0.86
30	B₂	489	489	4.74	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.524
C2	0.000	-0.787	0.524
H3	0.000	1.350	1.453
H4	0.000	-1.350	1.453
C5	-1.300	0.669	-0.265
C6	1.300	0.669	-0.265
C7	1.300	-0.669	-0.265
C8	-1.300	-0.669	-0.265
H9	-1.943	1.414	-0.710
H10	1.943	1.414	-0.710
H11	1.943	-1.414	-0.710
H12	-1.943	-1.414	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5747	1.0867	2.3311	1.5246	1.5246	2.1054	2.1054	2.3855	2.3855	3.1852	3.1852
C2	1.5747		2.3311	1.0867	2.1054	2.1054	1.5246	1.5246	3.1852	3.1852	2.3855	2.3855
H3	1.0867	2.3311		2.7010	2.2591	2.2591	2.9529	2.9529	2.9084	2.9084	4.0124	4.0124
H4	2.3311	1.0867	2.7010		2.9529	2.9529	2.2591	2.2591	4.0124	4.0124	2.9084	2.9084
C5	1.5246	2.1054	2.2591	2.9529		2.5992	2.9237	1.3389	1.0805	3.3567	3.8801	2.2260
C6	1.5246	2.1054	2.2591	2.9529	2.5992		1.3389	2.9237	3.3567	1.0805	2.2260	3.8801
C7	2.1054	1.5246	2.9529	2.2591	2.9237	1.3389		2.5992	3.8801	2.2260	1.0805	3.3567
C8	2.1054	1.5246	2.9529	2.2591	1.3389	2.9237	2.5992		2.2260	3.8801	3.3567	1.0805
H9	2.3855	3.1852	2.9084	4.0124	1.0805	3.3567	3.8801	2.2260		3.8859	4.8066	2.8290
H10	2.3855	3.1852	2.9084	4.0124	3.3567	1.0805	2.2260	3.8801	3.8859		2.8290	4.8066
H11	3.1852	2.3855	4.0124	2.9084	3.8801	2.2260	1.0805	3.3567	4.8066	2.8290		3.8859
H12	3.1852	2.3855	4.0124	2.9084	2.2260	3.8801	3.3567	1.0805	2.8290	4.8066	3.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.213	C1	C2	H7	85.565
C1	C2	H8	85.565	C1	C5	H8	94.435
C1	C5	H9	131.867	C1	C6	H7	94.435
C1	C6	H10	131.867	C2	C1	C3	121.213
C2	C1	C5	85.565	C2	C1	C6	85.565
C2	H7	C6	94.435	C2	H7	H11	131.867
C2	H8	C5	94.435	C2	H8	H12	131.867
C3	C1	C5	118.839	C3	C1	C6	118.839
C4	C2	H7	118.839	C4	C2	H8	118.839
C5	C1	C6	116.949	C5	H8	H12	133.597
C6	H7	H11	133.597	H7	C6	H10	133.597
H8	C5	H9	133.597

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	H	0.436
4	H	0.436
5	C	-0.840
6	C	-0.840
7	C	-0.840
8	C	-0.840
9	H	0.715
10	H	0.715
11	H	0.715
12	H	0.715

<r²>	118.842
(<r²>)^1/2	10.901

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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