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	hartrees
Energy at 0K	-230.835837
Energy at 298.15K
HF Energy	-230.835837
Nuclear repulsion energy	206.960264

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	3260	3136	5.53	229.34	0.02	0.05
2	A₁	3168	3048	20.78	114.27	0.18	0.31
3	A₁	1612	1551	0.11	22.86	0.06	0.11
4	A₁	1168	1124	5.87	19.68	0.26	0.41
5	A₁	1042	1003	5.52	13.73	0.74	0.85
6	A₁	929	894	9.50	11.99	0.26	0.41
7	A₁	832	801	2.14	7.94	0.71	0.83
8	A₁	820	789	74.54	6.80	0.07	0.13
9	A₁	392	377	4.14	12.96	0.64	0.78
10	A₂	3221	3098	0.00	139.25	0.75	0.86
11	A₂	1287	1238	0.00	1.24	0.75	0.86
12	A₂	1210	1164	0.00	15.10	0.75	0.86
13	A₂	965	929	0.00	0.01	0.75	0.86
14	A₂	914	879	0.00	0.08	0.75	0.86
15	A₂	812	781	0.00	5.76	0.75	0.86
16	A₂	355	342	0.00	3.27	0.75	0.86
17	B₁	3256	3132	34.02	50.09	0.75	0.86
18	B₁	1586	1525	6.61	2.54	0.75	0.86
19	B₁	1204	1158	0.17	4.62	0.75	0.86
20	B₁	1105	1063	0.09	0.93	0.75	0.86
21	B₁	966	929	2.56	8.66	0.75	0.86
22	B₁	741	713	57.19	3.27	0.75	0.86
23	B₂	3223	3100	17.07	37.85	0.75	0.86
24	B₂	3159	3039	9.18	110.84	0.75	0.86
25	B₂	1306	1256	33.83	0.02	0.75	0.86
26	B₂	1147	1104	11.87	0.86	0.75	0.86
27	B₂	987	949	6.52	0.59	0.75	0.86
28	B₂	969	932	0.47	0.05	0.75	0.86
29	B₂	832	800	8.66	2.86	0.75	0.86
30	B₂	496	477	5.96	7.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.807	0.555
C2	0.000	-0.807	0.555
H3	0.000	1.382	1.477
H4	0.000	-1.382	1.477
C5	-1.301	0.672	-0.277
C6	1.301	0.672	-0.277
C7	1.301	-0.672	-0.277
C8	-1.301	-0.672	-0.277
H9	-1.933	1.416	-0.739
H10	1.933	1.416	-0.739
H11	1.933	-1.416	-0.739
H12	-1.933	-1.416	-0.739

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6136	1.0876	2.3758	1.5498	1.5498	2.1378	2.1378	2.4042	2.4042	3.2174	3.2174
C2	1.6136		2.3758	1.0876	2.1378	2.1378	1.5498	1.5498	3.2174	3.2174	2.4042	2.4042
H3	1.0876	2.3758		2.7650	2.2969	2.2969	2.9985	2.9985	2.9408	2.9408	4.0597	4.0597
H4	2.3758	1.0876	2.7650		2.9985	2.9985	2.2969	2.2969	4.0597	4.0597	2.9408	2.9408
C5	1.5498	2.1378	2.2969	2.9985		2.6012	2.9277	1.3437	1.0803	3.3498	3.8766	2.2302
C6	1.5498	2.1378	2.2969	2.9985	2.6012		1.3437	2.9277	3.3498	1.0803	2.2302	3.8766
C7	2.1378	1.5498	2.9985	2.2969	2.9277	1.3437		2.6012	3.8766	2.2302	1.0803	3.3498
C8	2.1378	1.5498	2.9985	2.2969	1.3437	2.9277	2.6012		2.2302	3.8766	3.3498	1.0803
H9	2.4042	3.2174	2.9408	4.0597	1.0803	3.3498	3.8766	2.2302		3.8652	4.7923	2.8330
H10	2.4042	3.2174	2.9408	4.0597	3.3498	1.0803	2.2302	3.8766	3.8652		2.8330	4.7923
H11	3.2174	2.4042	4.0597	2.9408	3.8766	2.2302	1.0803	3.3498	4.7923	2.8330		3.8652
H12	3.2174	2.4042	4.0597	2.9408	2.2302	3.8766	3.3498	1.0803	2.8330	4.7923	3.8652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.959	C1	C2	H7	85.005
C1	C2	H8	85.005	C1	C5	H8	94.995
C1	C5	H9	131.326	C1	C6	H7	94.995
C1	C6	H10	131.326	C2	C1	C3	121.959
C2	C1	C5	85.005	C2	C1	C6	85.005
C2	H7	C6	94.995	C2	H7	H11	131.326
C2	H8	C5	94.995	C2	H8	H12	131.326
C3	C1	C5	120.103	C3	C1	C6	120.103
C4	C2	H7	120.103	C4	C2	H8	120.103
C5	C1	C6	114.108	C5	H8	H12	133.574
C6	H7	H11	133.574	H7	C6	H10	133.574
H8	C5	H9	133.574

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

using model chemistry: B3LYP/3-21G*

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	-0.296
2	C	-0.296
3	H	0.189
4	H	0.189
5	C	-0.118
6	C	-0.118
7	C	-0.118
8	C	-0.118
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171

<r²>	119.786
(<r²>)^1/2	10.945

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

using model chemistry: B3LYP/3-21G*

States and conformations

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