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	hartrees
Energy at 0K	-232.110643
Energy at 298.15K
HF Energy	-232.110643
Nuclear repulsion energy	209.490415

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	3240	3094	6.23	278.95	0.03	0.06
2	A₁	3143	3001	26.09	154.58	0.12	0.21
3	A₁	1661	1586	0.18	48.27	0.03	0.07
4	A₁	1199	1145	5.67	23.93	0.14	0.25
5	A₁	1051	1004	1.68	8.97	0.56	0.72
6	A₁	965	922	8.98	10.78	0.25	0.40
7	A₁	888	848	0.02	4.67	0.62	0.77
8	A₁	826	788	85.93	6.38	0.05	0.10
9	A₁	395	377	5.45	6.83	0.55	0.71
10	A₂	3206	3062	0.00	154.52	0.75	0.86
11	A₂	1310	1251	0.00	6.24	0.75	0.86
12	A₂	1217	1163	0.00	9.69	0.75	0.86
13	A₂	976	933	0.00	0.05	0.75	0.86
14	A₂	953	910	0.00	1.44	0.75	0.86
15	A₂	797	762	0.00	2.97	0.75	0.86
16	A₂	341	325	0.00	1.79	0.75	0.86
17	B₁	3237	3092	31.95	58.96	0.75	0.86
18	B₁	1633	1560	11.90	0.62	0.75	0.86
19	B₁	1224	1169	1.48	1.26	0.75	0.86
20	B₁	1110	1060	0.51	0.01	0.75	0.86
21	B₁	1014	968	0.09	7.00	0.75	0.86
22	B₁	733	700	49.84	2.25	0.75	0.86
23	B₂	3208	3064	20.05	42.05	0.75	0.86
24	B₂	3136	2995	14.50	117.41	0.75	0.86
25	B₂	1315	1256	40.00	0.01	0.75	0.86
26	B₂	1177	1124	7.30	0.36	0.75	0.86
27	B₂	987	942	1.72	1.77	0.75	0.86
28	B₂	945	903	8.43	0.27	0.75	0.86
29	B₂	848	810	13.30	0.84	0.75	0.86
30	B₂	495	473	5.46	3.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.522
C2	0.000	-0.783	0.522
H3	0.000	1.345	1.454
H4	0.000	-1.345	1.454
C5	-1.299	0.666	-0.265
C6	1.299	0.666	-0.265
C7	1.299	-0.666	-0.265
C8	-1.299	-0.666	-0.265
H9	-1.944	1.414	-0.706
H10	1.944	1.414	-0.706
H11	1.944	-1.414	-0.706
H12	-1.944	-1.414	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5664	1.0885	2.3237	1.5230	1.5230	2.0988	2.0988	2.3844	2.3844	3.1804	3.1804
C2	1.5664		2.3237	1.0885	2.0988	2.0988	1.5230	1.5230	3.1804	3.1804	2.3844	2.3844
H3	1.0885	2.3237		2.6907	2.2590	2.2590	2.9471	2.9471	2.9070	2.9070	4.0075	4.0075
H4	2.3237	1.0885	2.6907		2.9471	2.9471	2.2590	2.2590	4.0075	4.0075	2.9070	2.9070
C5	1.5230	2.0988	2.2590	2.9471		2.5975	2.9188	1.3313	1.0822	3.3569	3.8774	2.2218
C6	1.5230	2.0988	2.2590	2.9471	2.5975		1.3313	2.9188	3.3569	1.0822	2.2218	3.8774
C7	2.0988	1.5230	2.9471	2.2590	2.9188	1.3313		2.5975	3.8774	2.2218	1.0822	3.3569
C8	2.0988	1.5230	2.9471	2.2590	1.3313	2.9188	2.5975		2.2218	3.8774	3.3569	1.0822
H9	2.3844	3.1804	2.9070	4.0075	1.0822	3.3569	3.8774	2.2218		3.8874	4.8073	2.8281
H10	2.3844	3.1804	2.9070	4.0075	3.3569	1.0822	2.2218	3.8774	3.8874		2.8281	4.8073
H11	3.1804	2.3844	4.0075	2.9070	3.8774	2.2218	1.0822	3.3569	4.8073	2.8281		3.8874
H12	3.1804	2.3844	4.0075	2.9070	2.2218	3.8774	3.3569	1.0822	2.8281	4.8073	3.8874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.097	C1	C2	H7	85.575
C1	C2	H8	85.575	C1	C5	H8	94.425
C1	C5	H9	131.736	C1	C6	H7	94.425
C1	C6	H10	131.736	C2	C1	C3	121.097
C2	C1	C5	85.575	C2	C1	C6	85.575
C2	H7	C6	94.425	C2	H7	H11	131.736
C2	H8	C5	94.425	C2	H8	H12	131.736
C3	C1	C5	118.829	C3	C1	C6	118.829
C4	C2	H7	118.829	C4	C2	H8	118.829
C5	C1	C6	117.026	C5	H8	H12	133.752
C6	H7	H11	133.752	H7	C6	H10	133.752
H8	C5	H9	133.752

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

using model chemistry: wB97X-D/TZVP

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	-0.112
2	C	-0.112
3	H	0.160
4	H	0.160
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	C	-0.157
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133

<r²>	118.108
(<r²>)^1/2	10.868

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

using model chemistry: wB97X-D/TZVP

States and conformations

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