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	hartrees
Energy at 0K	-230.593427
Energy at 298.15K
HF Energy	-230.593427
Nuclear repulsion energy	209.349524

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	3368	3072	8.36	249.18	0.03	0.07
2	A₁	3252	2966	45.59	149.40	0.11	0.21
3	A₁	1760	1605	0.25	94.17	0.02	0.03
4	A₁	1295	1181	4.10	32.58	0.10	0.18
5	A₁	1134	1034	0.62	13.31	0.26	0.41
6	A₁	1023	933	24.70	15.92	0.21	0.35
7	A₁	934	852	0.10	4.42	0.45	0.62
8	A₁	886	808	83.65	7.82	0.07	0.14
9	A₁	417	380	6.05	2.88	0.47	0.64
10	A₂	3332	3039	0.00	149.99	0.75	0.86
11	A₂	1420	1295	0.00	6.89	0.75	0.86
12	A₂	1310	1195	0.00	7.31	0.75	0.86
13	A₂	1042	950	0.00	1.06	0.75	0.86
14	A₂	1018	929	0.00	1.81	0.75	0.86
15	A₂	851	777	0.00	3.59	0.75	0.86
16	A₂	360	329	0.00	1.07	0.75	0.86
17	B₁	3366	3070	35.19	60.06	0.75	0.86
18	B₁	1732	1579	17.57	0.15	0.75	0.86
19	B₁	1339	1221	10.49	0.18	0.75	0.86
20	B₁	1184	1080	0.28	0.03	0.75	0.86
21	B₁	1071	977	1.94	7.94	0.75	0.86
22	B₁	792	722	50.20	0.23	0.75	0.86
23	B₂	3334	3041	30.04	41.00	0.75	0.86
24	B₂	3243	2957	27.78	115.70	0.75	0.86
25	B₂	1412	1288	44.18	0.00	0.75	0.86
26	B₂	1270	1158	6.46	0.22	0.75	0.86
27	B₂	1062	968	2.64	4.22	0.75	0.86
28	B₂	1017	928	5.53	0.01	0.75	0.86
29	B₂	907	827	11.61	0.35	0.75	0.86
30	B₂	538	491	7.09	1.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.780	0.525
C2	0.000	-0.780	0.525
H3	0.000	1.349	1.451
H4	0.000	-1.349	1.451
C5	-1.303	0.665	-0.265
C6	1.303	0.665	-0.265
C7	1.303	-0.665	-0.265
C8	-1.303	-0.665	-0.265
H9	-1.953	1.406	-0.706
H10	1.953	1.406	-0.706
H11	1.953	-1.406	-0.706
H12	-1.953	-1.406	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5597	1.0869	2.3213	1.5280	1.5280	2.0996	2.0996	2.3918	2.3918	3.1790	3.1790
C2	1.5597		2.3213	1.0869	2.0996	2.0996	1.5280	1.5280	3.1790	3.1790	2.3918	2.3918
H3	1.0869	2.3213		2.6974	2.2606	2.2606	2.9490	2.9490	2.9103	2.9103	4.0067	4.0067
H4	2.3213	1.0869	2.6974		2.9490	2.9490	2.2606	2.2606	4.0067	4.0067	2.9103	2.9103
C5	1.5280	2.0996	2.2606	2.9490		2.6056	2.9251	1.3295	1.0799	3.3680	3.8835	2.2145
C6	1.5280	2.0996	2.2606	2.9490	2.6056		1.3295	2.9251	3.3680	1.0799	2.2145	3.8835
C7	2.0996	1.5280	2.9490	2.2606	2.9251	1.3295		2.6056	3.8835	2.2145	1.0799	3.3680
C8	2.0996	1.5280	2.9490	2.2606	1.3295	2.9251	2.6056		2.2145	3.8835	3.3680	1.0799
H9	2.3918	3.1790	2.9103	4.0067	1.0799	3.3680	3.8835	2.2145		3.9059	4.8126	2.8116
H10	2.3918	3.1790	2.9103	4.0067	3.3680	1.0799	2.2145	3.8835	3.9059		2.8116	4.8126
H11	3.1790	2.3918	4.0067	2.9103	3.8835	2.2145	1.0799	3.3680	4.8126	2.8116		3.9059
H12	3.1790	2.3918	4.0067	2.9103	2.2145	3.8835	3.3680	1.0799	2.8116	4.8126	3.9059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.559	C1	C2	H7	85.679
C1	C2	H8	85.679	C1	C5	H8	94.321
C1	C5	H9	132.275	C1	C6	H7	94.321
C1	C6	H10	132.275	C2	C1	C3	121.559
C2	C1	C5	85.679	C2	C1	C6	85.679
C2	H7	C6	94.321	C2	H7	H11	132.275
C2	H8	C5	94.321	C2	H8	H12	132.275
C3	C1	C5	118.687	C3	C1	C6	118.687
C4	C2	H7	118.687	C4	C2	H8	118.687
C5	C1	C6	116.998	C5	H8	H12	133.331
C6	H7	H11	133.331	H7	C6	H10	133.331
H8	C5	H9	133.331

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

using model chemistry: HF/daug-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	0.326
2	C	0.326
3	H	-0.503
4	H	-0.503
5	C	0.366
6	C	0.366
7	C	0.366
8	C	0.366
9	H	-0.278
10	H	-0.278
11	H	-0.278
12	H	-0.278

<r²>	118.788
(<r²>)^1/2	10.899

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

using model chemistry: HF/daug-cc-pVDZ

States and conformations

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