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	hartrees
Energy at 0K	-231.985763
Energy at 298.15K
HF Energy	-231.985763
Nuclear repulsion energy	207.275970

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	3151	3151	13.08	352.86	0.03	0.06
2	A₁	3054	3054	41.72	182.86	0.11	0.20
3	A₁	1581	1581	0.10	74.22	0.01	0.02
4	A₁	1144	1144	4.06	32.62	0.09	0.17
5	A₁	997	997	2.12	7.99	0.62	0.77
6	A₁	918	918	3.55	11.97	0.22	0.36
7	A₁	839	839	0.44	4.16	0.48	0.65
8	A₁	781	781	80.35	3.60	0.03	0.05
9	A₁	376	376	5.68	4.93	0.53	0.70
10	A₂	3116	3116	0.00	203.41	0.75	0.86
11	A₂	1244	1244	0.00	6.82	0.75	0.86
12	A₂	1167	1167	0.00	9.91	0.75	0.86
13	A₂	927	927	0.00	1.50	0.75	0.86
14	A₂	866	866	0.00	1.80	0.75	0.86
15	A₂	778	778	0.00	1.80	0.75	0.86
16	A₂	329	329	0.00	0.80	0.75	0.86
17	B₁	3147	3147	59.47	82.67	0.75	0.86
18	B₁	1555	1555	18.67	0.16	0.75	0.86
19	B₁	1163	1163	1.77	2.37	0.75	0.86
20	B₁	1070	1070	0.20	0.05	0.75	0.86
21	B₁	974	974	0.27	6.07	0.75	0.86
22	B₁	682	682	47.88	0.98	0.75	0.86
23	B₂	3118	3118	43.57	53.74	0.75	0.86
24	B₂	3048	3048	21.64	137.93	0.75	0.86
25	B₂	1257	1257	37.10	0.00	0.75	0.86
26	B₂	1118	1118	6.27	0.13	0.75	0.86
27	B₂	927	927	7.28	0.11	0.75	0.86
28	B₂	895	895	0.31	1.55	0.75	0.86
29	B₂	800	800	12.65	0.13	0.75	0.86
30	B₂	473	473	4.19	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.526
C2	0.000	-0.793	0.526
H3	0.000	1.359	1.469
H4	0.000	-1.359	1.469
C5	-1.311	0.676	-0.266
C6	1.311	0.676	-0.266
C7	1.311	-0.676	-0.266
C8	-1.311	-0.676	-0.266
H9	-1.959	1.432	-0.719
H10	1.959	1.432	-0.719
H11	1.959	-1.432	-0.719
H12	-1.959	-1.432	-0.719

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5856	1.1000	2.3495	1.5354	1.5354	2.1215	2.1215	2.4074	2.4074	3.2150	3.2150
C2	1.5856		2.3495	1.1000	2.1215	2.1215	1.5354	1.5354	3.2150	3.2150	2.4074	2.4074
H3	1.1000	2.3495		2.7184	2.2787	2.2787	2.9778	2.9778	2.9374	2.9374	4.0513	4.0513
H4	2.3495	1.1000	2.7184		2.9778	2.9778	2.2787	2.2787	4.0513	4.0513	2.9374	2.9374
C5	1.5354	2.1215	2.2787	2.9778		2.6212	2.9493	1.3518	1.0943	3.3865	3.9166	2.2514
C6	1.5354	2.1215	2.2787	2.9778	2.6212		1.3518	2.9493	3.3865	1.0943	2.2514	3.9166
C7	2.1215	1.5354	2.9778	2.2787	2.9493	1.3518		2.6212	3.9166	2.2514	1.0943	3.3865
C8	2.1215	1.5354	2.9778	2.2787	1.3518	2.9493	2.6212		2.2514	3.9166	3.3865	1.0943
H9	2.4074	3.2150	2.9374	4.0513	1.0943	3.3865	3.9166	2.2514		3.9185	4.8535	2.8639
H10	2.4074	3.2150	2.9374	4.0513	3.3865	1.0943	2.2514	3.9166	3.9185		2.8639	4.8535
H11	3.2150	2.4074	4.0513	2.9374	3.9166	2.2514	1.0943	3.3865	4.8535	2.8639		3.9185
H12	3.2150	2.4074	4.0513	2.9374	2.2514	3.9166	3.3865	1.0943	2.8639	4.8535	3.9185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.990	C1	C2	H7	85.635
C1	C2	H8	85.635	C1	C5	H8	94.365
C1	C5	H9	131.813	C1	C6	H7	94.365
C1	C6	H10	131.813	C2	C1	C3	120.990
C2	C1	C5	85.635	C2	C1	C6	85.635
C2	H7	C6	94.365	C2	H7	H11	131.813
C2	H8	C5	94.365	C2	H8	H12	131.813
C3	C1	C5	118.750	C3	C1	C6	118.750
C4	C2	H7	118.750	C4	C2	H8	118.750
C5	C1	C6	117.207	C5	H8	H12	133.699
C6	H7	H11	133.699	H7	C6	H10	133.699
H8	C5	H9	133.699

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

using model chemistry: B97D3/aug-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	0.906
2	C	0.906
3	H	-0.559
4	H	-0.559
5	C	0.262
6	C	0.262
7	C	0.262
8	C	0.262
9	H	-0.435
10	H	-0.435
11	H	-0.435
12	H	-0.435

<r²>	120.484
(<r²>)^1/2	10.977

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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