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	hartrees
Energy at 0K	-231.840544
Energy at 298.15K
HF Energy	-231.840544
Nuclear repulsion energy	207.341902

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	3141	3141	9.81	367.10	0.03	0.06
2	A₁	3036	3036	29.32	193.35	0.11	0.19
3	A₁	1578	1578	0.13	72.89	0.01	0.02
4	A₁	1138	1138	4.75	31.15	0.09	0.17
5	A₁	989	989	1.85	8.95	0.60	0.75
6	A₁	925	925	2.41	11.73	0.25	0.40
7	A₁	845	845	0.43	4.38	0.39	0.56
8	A₁	778	778	80.83	2.91	0.01	0.03
9	A₁	373	373	5.28	5.48	0.54	0.70
10	A₂	3106	3106	0.00	205.46	0.75	0.86
11	A₂	1237	1237	0.00	8.21	0.75	0.86
12	A₂	1147	1147	0.00	10.39	0.75	0.86
13	A₂	933	933	0.00	1.15	0.75	0.86
14	A₂	870	870	0.00	1.17	0.75	0.86
15	A₂	757	757	0.00	1.22	0.75	0.86
16	A₂	325	325	0.00	0.76	0.75	0.86
17	B₁	3138	3138	44.94	79.61	0.75	0.86
18	B₁	1551	1551	16.09	0.25	0.75	0.86
19	B₁	1150	1150	0.96	2.40	0.75	0.86
20	B₁	1064	1064	0.22	0.00	0.75	0.86
21	B₁	977	977	0.01	6.28	0.75	0.86
22	B₁	681	681	47.09	1.65	0.75	0.86
23	B₂	3108	3108	30.20	52.93	0.75	0.86
24	B₂	3030	3030	15.62	138.55	0.75	0.86
25	B₂	1247	1247	37.46	0.00	0.75	0.86
26	B₂	1106	1106	6.32	0.12	0.75	0.86
27	B₂	908	908	4.78	0.43	0.75	0.86
28	B₂	891	891	4.96	0.94	0.75	0.86
29	B₂	799	799	12.26	0.20	0.75	0.86
30	B₂	464	464	4.04	2.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.524
C2	0.000	-0.791	0.524
H3	0.000	1.358	1.471
H4	0.000	-1.358	1.471
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	-1.962	1.436	-0.715
H10	1.962	1.436	-0.715
H11	1.962	-1.436	-0.715
H12	-1.962	-1.436	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5815	1.1043	2.3484	1.5328	1.5328	2.1190	2.1190	2.4081	2.4081	3.2158	3.2158
C2	1.5815		2.3484	1.1043	2.1190	2.1190	1.5328	1.5328	3.2158	3.2158	2.4081	2.4081
H3	1.1043	2.3484		2.7160	2.2789	2.2789	2.9782	2.9782	2.9382	2.9382	4.0539	4.0539
H4	2.3484	1.1043	2.7160		2.9782	2.9782	2.2789	2.2789	4.0539	4.0539	2.9382	2.9382
C5	1.5328	2.1190	2.2789	2.9782		2.6184	2.9476	1.3536	1.0975	3.3880	3.9200	2.2566
C6	1.5328	2.1190	2.2789	2.9782	2.6184		1.3536	2.9476	3.3880	1.0975	2.2566	3.9200
C7	2.1190	1.5328	2.9782	2.2789	2.9476	1.3536		2.6184	3.9200	2.2566	1.0975	3.3880
C8	2.1190	1.5328	2.9782	2.2789	1.3536	2.9476	2.6184		2.2566	3.9200	3.3880	1.0975
H9	2.4081	3.2158	2.9382	4.0539	1.0975	3.3880	3.9200	2.2566		3.9237	4.8626	2.8722
H10	2.4081	3.2158	2.9382	4.0539	3.3880	1.0975	2.2566	3.9200	3.9237		2.8722	4.8626
H11	3.2158	2.4081	4.0539	2.9382	3.9200	2.2566	1.0975	3.3880	4.8626	2.8722		3.9237
H12	3.2158	2.4081	4.0539	2.9382	2.2566	3.9200	3.3880	1.0975	2.8722	4.8626	3.9237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.907	C1	C2	H7	85.736
C1	C2	H8	85.736	C1	C5	H8	94.264
C1	C5	H9	131.859	C1	C6	H7	94.264
C1	C6	H10	131.859	C2	C1	C3	120.907
C2	C1	C5	85.736	C2	C1	C6	85.736
C2	H7	C6	94.264	C2	H7	H11	131.859
C2	H8	C5	94.264	C2	H8	H12	131.859
C3	C1	C5	118.673	C3	C1	C6	118.673
C4	C2	H7	118.673	C4	C2	H8	118.673
C5	C1	C6	117.327	C5	H8	H12	133.775
C6	H7	H11	133.775	H7	C6	H10	133.775
H8	C5	H9	133.775

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

using model chemistry: PBEPBEultrafine/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	0.694
2	C	0.694
3	H	-0.846
4	H	-0.846
5	C	0.686
6	C	0.686
7	C	0.686
8	C	0.686
9	H	-0.610
10	H	-0.610
11	H	-0.610
12	H	-0.610

<r²>	120.476
(<r²>)^1/2	10.976

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

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