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	hartrees
Energy at 0K	-232.042374
Energy at 298.15K
HF Energy	-232.042374
Nuclear repulsion energy	208.290965

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	3150	3107	11.16	335.45	0.03	0.06
2	A₁	3053	3012	36.26	170.91	0.12	0.21
3	A₁	1584	1562	0.03	46.65	0.02	0.05
4	A₁	1149	1133	4.12	26.71	0.12	0.22
5	A₁	1005	991	2.76	9.05	0.70	0.83
6	A₁	918	906	4.16	10.09	0.21	0.34
7	A₁	845	833	0.24	4.41	0.70	0.82
8	A₁	792	781	73.57	5.59	0.03	0.07
9	A₁	381	376	4.73	7.80	0.56	0.72
10	A₂	3116	3074	0.00	191.57	0.75	0.86
11	A₂	1249	1232	0.00	4.64	0.75	0.86
12	A₂	1169	1153	0.00	12.56	0.75	0.86
13	A₂	930	917	0.00	0.67	0.75	0.86
14	A₂	901	889	0.00	1.50	0.75	0.86
15	A₂	785	775	0.00	2.39	0.75	0.86
16	A₂	335	331	0.00	1.47	0.75	0.86
17	B₁	3146	3103	54.30	72.71	0.75	0.86
18	B₁	1558	1537	15.95	0.95	0.75	0.86
19	B₁	1166	1150	1.51	2.72	0.75	0.86
20	B₁	1075	1060	0.16	0.14	0.75	0.86
21	B₁	973	959	0.23	6.34	0.75	0.86
22	B₁	696	686	45.86	2.53	0.75	0.86
23	B₂	3118	3075	38.51	50.79	0.75	0.86
24	B₂	3047	3005	19.22	132.53	0.75	0.86
25	B₂	1267	1249	37.02	0.03	0.75	0.86
26	B₂	1129	1114	6.30	0.27	0.75	0.86
27	B₂	941	928	6.18	0.30	0.75	0.86
28	B₂	921	909	1.66	0.65	0.75	0.86
29	B₂	809	798	11.70	0.85	0.75	0.86
30	B₂	476	470	4.61	3.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.790	0.523
C2	0.000	-0.790	0.523
H3	0.000	1.353	1.459
H4	0.000	-1.353	1.459
C5	-1.307	0.671	-0.264
C6	1.307	0.671	-0.264
C7	1.307	-0.671	-0.264
C8	-1.307	-0.671	-0.264
H9	-1.951	1.422	-0.712
H10	1.951	1.422	-0.712
H11	1.951	-1.422	-0.712
H12	-1.951	-1.422	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5795	1.0925	2.3381	1.5300	1.5300	2.1120	2.1120	2.3939	2.3939	3.1974	3.1974
C2	1.5795		2.3381	1.0925	2.1120	2.1120	1.5300	1.5300	3.1974	3.1974	2.3939	2.3939
H3	1.0925	2.3381		2.7053	2.2677	2.2677	2.9618	2.9618	2.9195	2.9195	4.0273	4.0273
H4	2.3381	1.0925	2.7053		2.9618	2.9618	2.2677	2.2677	4.0273	4.0273	2.9195	2.9195
C5	1.5300	2.1120	2.2677	2.9618		2.6132	2.9376	1.3418	1.0863	3.3731	3.8980	2.2353
C6	1.5300	2.1120	2.2677	2.9618	2.6132		1.3418	2.9376	3.3731	1.0863	2.2353	3.8980
C7	2.1120	1.5300	2.9618	2.2677	2.9376	1.3418		2.6132	3.8980	2.2353	1.0863	3.3731
C8	2.1120	1.5300	2.9618	2.2677	1.3418	2.9376	2.6132		2.2353	3.8980	3.3731	1.0863
H9	2.3939	3.1974	2.9195	4.0273	1.0863	3.3731	3.8980	2.2353		3.9024	4.8291	2.8445
H10	2.3939	3.1974	2.9195	4.0273	3.3731	1.0863	2.2353	3.8980	3.9024		2.8445	4.8291
H11	3.1974	2.3939	4.0273	2.9195	3.8980	2.2353	1.0863	3.3731	4.8291	2.8445		3.9024
H12	3.1974	2.3939	4.0273	2.9195	2.2353	3.8980	3.3731	1.0863	2.8445	4.8291	3.9024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.014	C1	C2	H7	85.544
C1	C2	H8	85.544	C1	C5	H8	94.456
C1	C5	H9	131.665	C1	C6	H7	94.456
C1	C6	H10	131.665	C2	C1	C3	121.014
C2	C1	C5	85.544	C2	C1	C6	85.544
C2	H7	C6	94.456	C2	H7	H11	131.665
C2	H8	C5	94.456	C2	H8	H12	131.665
C3	C1	C5	118.749	C3	C1	C6	118.749
C4	C2	H7	118.749	C4	C2	H8	118.749
C5	C1	C6	117.292	C5	H8	H12	133.765
C6	H7	H11	133.765	H7	C6	H10	133.765
H8	C5	H9	133.765

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

using model chemistry: B97D3/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	0.082
2	C	0.082
3	H	0.030
4	H	0.030
5	C	-0.133
6	C	-0.133
7	C	-0.133
8	C	-0.133
9	H	0.077
10	H	0.077
11	H	0.077
12	H	0.077

<r²>	119.403
(<r²>)^1/2	10.927

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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