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	hartrees
Energy at 0K	-232.070566
Energy at 298.15K
HF Energy	-232.070566
Nuclear repulsion energy	206.200376

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	3261	3135	8.30	245.57	0.03	0.05
2	A₁	3149	3026	46.39	127.88	0.12	0.22
3	A₁	1604	1542	0.05	34.57	0.09	0.16
4	A₁	1174	1129	6.07	29.90	0.13	0.23
5	A₁	1042	1002	2.22	7.72	0.72	0.84
6	A₁	950	914	15.38	13.73	0.19	0.33
7	A₁	862	828	0.43	6.26	0.75	0.86
8	A₁	821	789	114.80	7.37	0.03	0.05
9	A₁	390	375	8.10	8.86	0.58	0.74
10	A₂	3217	3093	0.00	125.01	0.75	0.86
11	A₂	1281	1231	0.00	4.05	0.75	0.86
12	A₂	1210	1163	0.00	12.92	0.75	0.86
13	A₂	956	919	0.00	0.00	0.75	0.86
14	A₂	945	908	0.00	2.80	0.75	0.86
15	A₂	801	770	0.00	7.23	0.75	0.86
16	A₂	341	327	0.00	3.16	0.75	0.86
17	B₁	3257	3131	45.77	52.13	0.75	0.86
18	B₁	1575	1514	12.68	1.98	0.75	0.86
19	B₁	1202	1156	0.05	0.68	0.75	0.86
20	B₁	1101	1058	3.13	0.67	0.75	0.86
21	B₁	1013	974	0.16	7.32	0.75	0.86
22	B₁	738	710	69.65	1.12	0.75	0.86
23	B₂	3219	3094	20.34	32.06	0.75	0.86
24	B₂	3136	3014	15.57	102.46	0.75	0.86
25	B₂	1293	1243	39.40	0.05	0.75	0.86
26	B₂	1171	1126	9.52	0.33	0.75	0.86
27	B₂	975	937	2.25	5.79	0.75	0.86
28	B₂	956	919	4.76	0.17	0.75	0.86
29	B₂	831	798	18.66	0.62	0.75	0.86
30	B₂	492	473	5.14	5.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.799	0.530
C2	0.000	-0.799	0.530
H3	0.000	1.374	1.459
H4	0.000	-1.374	1.459
C5	-1.320	0.680	-0.269
C6	1.320	0.680	-0.269
C7	1.320	-0.680	-0.269
C8	-1.320	-0.680	-0.269
H9	-1.968	1.430	-0.708
H10	1.968	1.430	-0.708
H11	1.968	-1.430	-0.708
H12	-1.968	-1.430	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5988	1.0922	2.3637	1.5480	1.5480	2.1377	2.1377	2.4097	2.4097	3.2218	3.2218
C2	1.5988		2.3637	1.0922	2.1377	2.1377	1.5480	1.5480	3.2218	3.2218	2.4097	2.4097
H3	1.0922	2.3637		2.7483	2.2828	2.2828	2.9912	2.9912	2.9283	2.9283	4.0542	4.0542
H4	2.3637	1.0922	2.7483		2.9912	2.9912	2.2828	2.2828	4.0542	4.0542	2.9283	2.9283
C5	1.5480	2.1377	2.2828	2.9912		2.6409	2.9702	1.3594	1.0846	3.4018	3.9321	2.2505
C6	1.5480	2.1377	2.2828	2.9912	2.6409		1.3594	2.9702	3.4018	1.0846	2.2505	3.9321
C7	2.1377	1.5480	2.9912	2.2828	2.9702	1.3594		2.6409	3.9321	2.2505	1.0846	3.4018
C8	2.1377	1.5480	2.9912	2.2828	1.3594	2.9702	2.6409		2.2505	3.9321	3.4018	1.0846
H9	2.4097	3.2218	2.9283	4.0542	1.0846	3.4018	3.9321	2.2505		3.9366	4.8662	2.8605
H10	2.4097	3.2218	2.9283	4.0542	3.4018	1.0846	2.2505	3.9321	3.9366		2.8605	4.8662
H11	3.2218	2.4097	4.0542	2.9283	3.9321	2.2505	1.0846	3.4018	4.8662	2.8605		3.9366
H12	3.2218	2.4097	4.0542	2.9283	2.2505	3.9321	3.4018	1.0846	2.8605	4.8662	3.9366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.751	C1	C2	H7	85.565
C1	C2	H8	85.565	C1	C5	H8	94.435
C1	C5	H9	131.699	C1	C6	H7	94.435
C1	C6	H10	131.699	C2	C1	C3	121.751
C2	C1	C5	85.565	C2	C1	C6	85.565
C2	H7	C6	94.435	C2	H7	H11	131.699
C2	H8	C5	94.435	C2	H8	H12	131.699
C3	C1	C5	118.662	C3	C1	C6	118.662
C4	C2	H7	118.662	C4	C2	H8	118.662
C5	C1	C6	117.073	C5	H8	H12	133.791
C6	H7	H11	133.791	H7	C6	H10	133.791
H8	C5	H9	133.791

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

using model chemistry: B3LYP/LANL2DZ

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	-0.235
2	C	-0.235
3	H	0.233
4	H	0.233
5	C	-0.237
6	C	-0.237
7	C	-0.237
8	C	-0.237
9	H	0.238
10	H	0.238
11	H	0.238
12	H	0.238

<r²>	121.047
(<r²>)^1/2	11.002

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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