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	hartrees
Energy at 0K	-231.884126
Energy at 298.15K
HF Energy	-231.884126
Nuclear repulsion energy	208.099821

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	3105	8.13	327.76	0.03	0.07
2	A₁	3037	3003	25.48	175.21	0.11	0.20
3	A₁	1580	1562	0.13	44.20	0.02	0.05
4	A₁	1141	1128	5.22	24.04	0.14	0.25
5	A₁	997	986	2.62	9.25	0.71	0.83
6	A₁	922	912	3.53	9.33	0.24	0.38
7	A₁	851	841	0.45	4.86	0.67	0.80
8	A₁	789	780	80.73	5.92	0.06	0.10
9	A₁	379	374	5.14	8.87	0.57	0.73
10	A₂	3107	3072	0.00	189.29	0.75	0.86
11	A₂	1240	1226	0.00	5.67	0.75	0.86
12	A₂	1155	1142	0.00	12.61	0.75	0.86
13	A₂	932	921	0.00	0.87	0.75	0.86
14	A₂	893	883	0.00	0.97	0.75	0.86
15	A₂	763	755	0.00	2.11	0.75	0.86
16	A₂	329	325	0.00	1.76	0.75	0.86
17	B₁	3137	3102	40.96	70.91	0.75	0.86
18	B₁	1553	1536	13.00	1.07	0.75	0.86
19	B₁	1154	1140	0.53	2.90	0.75	0.86
20	B₁	1066	1054	0.44	0.03	0.75	0.86
21	B₁	975	964	0.00	6.47	0.75	0.86
22	B₁	695	687	50.08	3.55	0.75	0.86
23	B₂	3109	3073	25.79	50.53	0.75	0.86
24	B₂	3031	2996	13.93	131.22	0.75	0.86
25	B₂	1255	1240	38.69	0.02	0.75	0.86
26	B₂	1117	1104	6.61	0.28	0.75	0.86
27	B₂	926	916	3.07	0.42	0.75	0.86
28	B₂	900	890	7.37	0.71	0.75	0.86
29	B₂	805	796	12.70	0.96	0.75	0.86
30	B₂	467	462	4.51	3.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.789	0.522
C2	0.000	-0.789	0.522
H3	0.000	1.353	1.464
H4	0.000	-1.353	1.464
C5	-1.306	0.673	-0.265
C6	1.306	0.673	-0.265
C7	1.306	-0.673	-0.265
C8	-1.306	-0.673	-0.265
H9	-1.955	1.429	-0.709
H10	1.955	1.429	-0.709
H11	1.955	-1.429	-0.709
H12	-1.955	-1.429	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5782	1.0981	2.3400	1.5292	1.5292	2.1122	2.1122	2.3973	2.3973	3.2027	3.2027
C2	1.5782		2.3400	1.0981	2.1122	2.1122	1.5292	1.5292	3.2027	3.2027	2.3973	2.3973
H3	1.0981	2.3400		2.7054	2.2711	2.2711	2.9659	2.9659	2.9244	2.9244	4.0353	4.0353
H4	2.3400	1.0981	2.7054		2.9659	2.9659	2.2711	2.2711	4.0353	4.0353	2.9244	2.9244
C5	1.5292	2.1122	2.2711	2.9659		2.6130	2.9388	1.3450	1.0912	3.3775	3.9053	2.2439
C6	1.5292	2.1122	2.2711	2.9659	2.6130		1.3450	2.9388	3.3775	1.0912	2.2439	3.9053
C7	2.1122	1.5292	2.9659	2.2711	2.9388	1.3450		2.6130	3.9053	2.2439	1.0912	3.3775
C8	2.1122	1.5292	2.9659	2.2711	1.3450	2.9388	2.6130		2.2439	3.9053	3.3775	1.0912
H9	2.3973	3.2027	2.9244	4.0353	1.0912	3.3775	3.9053	2.2439		3.9100	4.8432	2.8581
H10	2.3973	3.2027	2.9244	4.0353	3.3775	1.0912	2.2439	3.9053	3.9100		2.8581	4.8432
H11	3.2027	2.3973	4.0353	2.9244	3.9053	2.2439	1.0912	3.3775	4.8432	2.8581		3.9100
H12	3.2027	2.3973	4.0353	2.9244	2.2439	3.9053	3.3775	1.0912	2.8581	4.8432	3.9100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.879	C1	C2	H7	85.628
C1	C2	H8	85.628	C1	C5	H8	94.372
C1	C5	H9	131.640	C1	C6	H7	94.372
C1	C6	H10	131.640	C2	C1	C3	120.879
C2	C1	C5	85.628	C2	C1	C6	85.628
C2	H7	C6	94.372	C2	H7	H11	131.640
C2	H8	C5	94.372	C2	H8	H12	131.640
C3	C1	C5	118.709	C3	C1	C6	118.709
C4	C2	H7	118.709	C4	C2	H8	118.709
C5	C1	C6	117.372	C5	H8	H12	133.890
C6	H7	H11	133.890	H7	C6	H10	133.890
H8	C5	H9	133.890

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.120
2	C	-0.120
3	H	0.154
4	H	0.154
5	C	-0.137
6	C	-0.137
7	C	-0.137
8	C	-0.137
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	119.623
(<r²>)^1/2	10.937

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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