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	hartrees
Energy at 0K	-231.827610
Energy at 298.15K
HF Energy	-231.827610
Nuclear repulsion energy	207.312717

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	3142	3124	8.31	344.66	0.04	0.07
2	A₁	3031	3014	30.28	179.51	0.13	0.24
3	A₁	1590	1580	0.05	32.32	0.05	0.09
4	A₁	1140	1134	4.88	18.12	0.19	0.32
5	A₁	983	977	1.89	15.46	0.70	0.82
6	A₁	929	923	2.23	12.53	0.31	0.47
7	A₁	851	846	0.02	6.77	0.66	0.79
8	A₁	786	781	65.30	5.02	0.21	0.35
9	A₁	377	375	3.53	14.24	0.64	0.78
10	A₂	3106	3088	0.00	210.61	0.75	0.86
11	A₂	1236	1229	0.00	7.88	0.75	0.86
12	A₂	1132	1125	0.00	13.73	0.75	0.86
13	A₂	930	924	0.00	0.28	0.75	0.86
14	A₂	888	883	0.00	0.01	0.75	0.86
15	A₂	762	757	0.00	2.60	0.75	0.86
16	A₂	326	324	0.00	2.38	0.75	0.86
17	B₁	3138	3120	45.68	76.49	0.75	0.86
18	B₁	1563	1553	10.80	2.77	0.75	0.86
19	B₁	1145	1138	0.61	3.44	0.75	0.86
20	B₁	1056	1050	0.07	0.15	0.75	0.86
21	B₁	970	964	0.01	9.49	0.75	0.86
22	B₁	690	686	37.91	6.24	0.75	0.86
23	B₂	3108	3090	27.61	52.19	0.75	0.86
24	B₂	3024	3007	14.89	142.21	0.75	0.86
25	B₂	1243	1235	35.13	0.03	0.75	0.86
26	B₂	1104	1097	3.56	0.80	0.75	0.86
27	B₂	923	917	3.39	0.14	0.75	0.86
28	B₂	894	889	7.08	0.47	0.75	0.86
29	B₂	800	796	10.45	2.43	0.75	0.86
30	B₂	469	466	4.87	6.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.789	0.524
C2	0.000	-0.789	0.524
H3	0.000	1.359	1.474
H4	0.000	-1.359	1.474
C5	-1.309	0.677	-0.265
C6	1.309	0.677	-0.265
C7	1.309	-0.677	-0.265
C8	-1.309	-0.677	-0.265
H9	-1.964	1.438	-0.715
H10	1.964	1.438	-0.715
H11	1.964	-1.438	-0.715
H12	-1.964	-1.438	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5784	1.1077	2.3488	1.5329	1.5329	2.1178	2.1178	2.4112	2.4112	3.2178	3.2178
C2	1.5784		2.3488	1.1077	2.1178	2.1178	1.5329	1.5329	3.2178	3.2178	2.4112	2.4112
H3	1.1077	2.3488		2.7179	2.2814	2.2814	2.9803	2.9803	2.9421	2.9421	4.0588	4.0588
H4	2.3488	1.1077	2.7179		2.9803	2.9803	2.2814	2.2814	4.0588	4.0588	2.9421	2.9421
C5	1.5329	2.1178	2.2814	2.9803		2.6184	2.9474	1.3530	1.1006	3.3905	3.9227	2.2591
C6	1.5329	2.1178	2.2814	2.9803	2.6184		1.3530	2.9474	3.3905	1.1006	2.2591	3.9227
C7	2.1178	1.5329	2.9803	2.2814	2.9474	1.3530		2.6184	3.9227	2.2591	1.1006	3.3905
C8	2.1178	1.5329	2.9803	2.2814	1.3530	2.9474	2.6184		2.2591	3.9227	3.3905	1.1006
H9	2.4112	3.2178	2.9421	4.0588	1.1006	3.3905	3.9227	2.2591		3.9276	4.8684	2.8766
H10	2.4112	3.2178	2.9421	4.0588	3.3905	1.1006	2.2591	3.9227	3.9276		2.8766	4.8684
H11	3.2178	2.4112	4.0588	2.9421	3.9227	2.2591	1.1006	3.3905	4.8684	2.8766		3.9276
H12	3.2178	2.4112	4.0588	2.9421	2.2591	3.9227	3.3905	1.1006	2.8766	4.8684	3.9276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.956	C1	C2	H7	85.785
C1	C2	H8	85.785	C1	C5	H8	94.215
C1	C5	H9	131.884	C1	C6	H7	94.215
C1	C6	H10	131.884	C2	C1	C3	120.956
C2	C1	C5	85.785	C2	C1	C6	85.785
C2	H7	C6	94.215	C2	H7	H11	131.884
C2	H8	C5	94.215	C2	H8	H12	131.884
C3	C1	C5	118.645	C3	C1	C6	118.645
C4	C2	H7	118.645	C4	C2	H8	118.645
C5	C1	C6	117.318	C5	H8	H12	133.802
C6	H7	H11	133.802	H7	C6	H10	133.802
H8	C5	H9	133.802

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.018
2	C	-0.018
3	H	0.010
4	H	0.010
5	C	0.027
6	C	0.027
7	C	0.027
8	C	0.027
9	H	-0.023
10	H	-0.023
11	H	-0.023
12	H	-0.023

<r²>	120.121
(<r²>)^1/2	10.960

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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