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	hartrees
Energy at 0K	-232.171578
Energy at 298.15K
HF Energy	-232.171578
Nuclear repulsion energy	208.176468

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	3202	3202	11.63	345.87	0.03	0.06
2	A₁	3095	3095	39.52	178.64	0.12	0.21
3	A₁	1620	1620	0.11	72.06	0.01	0.02
4	A₁	1178	1178	4.27	31.90	0.10	0.18
5	A₁	1031	1031	1.83	8.86	0.53	0.69
6	A₁	948	948	6.37	13.65	0.22	0.36
7	A₁	871	871	0.66	4.38	0.43	0.60
8	A₁	811	811	80.06	4.12	0.02	0.05
9	A₁	381	381	4.75	4.78	0.53	0.69
10	A₂	3165	3165	0.00	199.25	0.75	0.86
11	A₂	1286	1286	0.00	7.10	0.75	0.86
12	A₂	1191	1191	0.00	10.21	0.75	0.86
13	A₂	957	957	0.00	0.96	0.75	0.86
14	A₂	913	913	0.00	1.61	0.75	0.86
15	A₂	779	779	0.00	1.71	0.75	0.86
16	A₂	329	329	0.00	0.85	0.75	0.86
17	B₁	3198	3198	52.85	77.10	0.75	0.86
18	B₁	1592	1592	18.46	0.11	0.75	0.86
19	B₁	1197	1197	2.77	1.77	0.75	0.86
20	B₁	1100	1100	0.09	0.01	0.75	0.86
21	B₁	1002	1002	0.31	6.63	0.75	0.86
22	B₁	714	714	47.75	1.21	0.75	0.86
23	B₂	3167	3167	40.18	51.68	0.75	0.86
24	B₂	3087	3087	20.87	136.34	0.75	0.86
25	B₂	1296	1296	37.03	0.01	0.75	0.86
26	B₂	1150	1150	5.92	0.16	0.75	0.86
27	B₂	945	945	4.31	0.96	0.75	0.86
28	B₂	920	920	5.36	0.57	0.75	0.86
29	B₂	829	829	10.72	0.26	0.75	0.86
30	B₂	482	482	4.68	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.525
C2	0.000	-0.787	0.525
H3	0.000	1.354	1.464
H4	0.000	-1.354	1.464
C5	-1.305	0.673	-0.266
C6	1.305	0.673	-0.266
C7	1.305	-0.673	-0.266
C8	-1.305	-0.673	-0.266
H9	-1.952	1.427	-0.714
H10	1.952	1.427	-0.714
H11	1.952	-1.427	-0.714
H12	-1.952	-1.427	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5734	1.0966	2.3374	1.5298	1.5298	2.1114	2.1114	2.3990	2.3990	3.2008	3.2008
C2	1.5734		2.3374	1.0966	2.1114	2.1114	1.5298	1.5298	3.2008	3.2008	2.3990	2.3990
H3	1.0966	2.3374		2.7081	2.2706	2.2706	2.9667	2.9667	2.9251	2.9251	4.0354	4.0354
H4	2.3374	1.0966	2.7081		2.9667	2.9667	2.2706	2.2706	4.0354	4.0354	2.9251	2.9251
C5	1.5298	2.1114	2.2706	2.9667		2.6092	2.9360	1.3462	1.0900	3.3728	3.9009	2.2427
C6	1.5298	2.1114	2.2706	2.9667	2.6092		1.3462	2.9360	3.3728	1.0900	2.2427	3.9009
C7	2.1114	1.5298	2.9667	2.2706	2.9360	1.3462		2.6092	3.9009	2.2427	1.0900	3.3728
C8	2.1114	1.5298	2.9667	2.2706	1.3462	2.9360	2.6092		2.2427	3.9009	3.3728	1.0900
H9	2.3990	3.2008	2.9251	4.0354	1.0900	3.3728	3.9009	2.2427		3.9044	4.8361	2.8536
H10	2.3990	3.2008	2.9251	4.0354	3.3728	1.0900	2.2427	3.9009	3.9044		2.8536	4.8361
H11	3.2008	2.3990	4.0354	2.9251	3.9009	2.2427	1.0900	3.3728	4.8361	2.8536		3.9044
H12	3.2008	2.3990	4.0354	2.9251	2.2427	3.9009	3.3728	1.0900	2.8536	4.8361	3.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.158	C1	C2	H7	85.741
C1	C2	H8	85.741	C1	C5	H8	94.259
C1	C5	H9	131.895	C1	C6	H7	94.259
C1	C6	H10	131.895	C2	C1	C3	121.158
C2	C1	C5	85.741	C2	C1	C6	85.741
C2	H7	C6	94.259	C2	H7	H11	131.895
C2	H8	C5	94.259	C2	H8	H12	131.895
C3	C1	C5	118.736	C3	C1	C6	118.736
C4	C2	H7	118.736	C4	C2	H8	118.736
C5	C1	C6	117.037	C5	H8	H12	133.745
C6	H7	H11	133.745	H7	C6	H10	133.745
H8	C5	H9	133.745

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

using model chemistry: TPSSh/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	0.507
2	C	0.507
3	H	-0.683
4	H	-0.683
5	C	0.536
6	C	0.536
7	C	0.536
8	C	0.536
9	H	-0.448
10	H	-0.448
11	H	-0.448
12	H	-0.448

<r²>	119.481
(<r²>)^1/2	10.931

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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