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	hartrees
Energy at 0K	-230.860104
Energy at 298.15K
HF Energy	-230.860104
Nuclear repulsion energy	206.791201

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	3251	3139	6.76	246.30	0.02	0.04
2	A₁	3162	3054	23.54	117.45	0.19	0.32
3	A₁	1598	1543	0.10	23.24	0.06	0.11
4	A₁	1166	1126	6.28	20.14	0.24	0.38
5	A₁	1041	1005	5.83	12.87	0.74	0.85
6	A₁	931	899	11.23	12.16	0.25	0.40
7	A₁	839	810	2.77	7.95	0.71	0.83
8	A₁	822	794	79.28	7.19	0.06	0.11
9	A₁	388	375	4.27	13.40	0.64	0.78
10	A₂	3209	3099	0.00	148.74	0.75	0.86
11	A₂	1281	1237	0.00	1.65	0.75	0.86
12	A₂	1196	1155	0.00	14.85	0.75	0.86
13	A₂	955	922	0.00	0.03	0.75	0.86
14	A₂	911	880	0.00	0.18	0.75	0.86
15	A₂	804	776	0.00	5.60	0.75	0.86
16	A₂	347	335	0.00	3.45	0.75	0.86
17	B₁	3246	3134	42.89	54.84	0.75	0.86
18	B₁	1569	1516	8.15	2.82	0.75	0.86
19	B₁	1194	1153	0.19	4.41	0.75	0.86
20	B₁	1103	1065	0.05	0.73	0.75	0.86
21	B₁	965	932	2.73	8.64	0.75	0.86
22	B₁	742	716	64.49	3.12	0.75	0.86
23	B₂	3212	3101	24.96	38.87	0.75	0.86
24	B₂	3152	3044	10.05	119.99	0.75	0.86
25	B₂	1300	1255	35.08	0.03	0.75	0.86
26	B₂	1140	1101	11.11	0.78	0.75	0.86
27	B₂	978	945	7.21	0.53	0.75	0.86
28	B₂	951	919	0.35	0.11	0.75	0.86
29	B₂	830	802	8.98	2.67	0.75	0.86
30	B₂	491	474	5.67	7.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.806	0.560
C2	0.000	-0.806	0.560
H3	0.000	1.385	1.483
H4	0.000	-1.385	1.483
C5	-1.298	0.674	-0.279
C6	1.298	0.674	-0.279
C7	1.298	-0.674	-0.279
C8	-1.298	-0.674	-0.279
H9	-1.926	1.421	-0.746
H10	1.926	1.421	-0.746
H11	1.926	-1.421	-0.746
H12	-1.926	-1.421	-0.746

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6128	1.0889	2.3775	1.5509	1.5509	2.1400	2.1400	2.4068	2.4068	3.2210	3.2210
C2	1.6128		2.3775	1.0889	2.1400	2.1400	1.5509	1.5509	3.2210	3.2210	2.4068	2.4068
H3	1.0889	2.3775		2.7696	2.3005	2.3005	3.0044	3.0044	2.9457	2.9457	4.0677	4.0677
H4	2.3775	1.0889	2.7696		3.0044	3.0044	2.3005	2.3005	4.0677	4.0677	2.9457	2.9457
C5	1.5509	2.1400	2.3005	3.0044		2.5952	2.9245	1.3482	1.0818	3.3419	3.8728	2.2362
C6	1.5509	2.1400	2.3005	3.0044	2.5952		1.3482	2.9245	3.3419	1.0818	2.2362	3.8728
C7	2.1400	1.5509	3.0044	2.3005	2.9245	1.3482		2.5952	3.8728	2.2362	1.0818	3.3419
C8	2.1400	1.5509	3.0044	2.3005	1.3482	2.9245	2.5952		2.2362	3.8728	3.3419	1.0818
H9	2.4068	3.2210	2.9457	4.0677	1.0818	3.3419	3.8728	2.2362		3.8524	4.7868	2.8412
H10	2.4068	3.2210	2.9457	4.0677	3.3419	1.0818	2.2362	3.8728	3.8524		2.8412	4.7868
H11	3.2210	2.4068	4.0677	2.9457	3.8728	2.2362	1.0818	3.3419	4.7868	2.8412		3.8524
H12	3.2210	2.4068	4.0677	2.9457	2.2362	3.8728	3.3419	1.0818	2.8412	4.7868	3.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.084	C1	C2	H7	85.106
C1	C2	H8	85.106	C1	C5	H8	94.894
C1	C5	H9	131.354	C1	C6	H7	94.894
C1	C6	H10	131.354	C2	C1	C3	122.084
C2	C1	C5	85.106	C2	C1	C6	85.106
C2	H7	C6	94.894	C2	H7	H11	131.354
C2	H8	C5	94.894	C2	H8	H12	131.354
C3	C1	C5	120.245	C3	C1	C6	120.245
C4	C2	H7	120.245	C4	C2	H8	120.245
C5	C1	C6	113.582	C5	H8	H12	133.637
C6	H7	H11	133.637	H7	C6	H10	133.637
H8	C5	H9	133.637

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

using model chemistry: TPSSh/3-21G*

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	-0.325
2	C	-0.325
3	H	0.213
4	H	0.213
5	C	-0.138
6	C	-0.138
7	C	-0.138
8	C	-0.138
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194

<r²>	119.780
(<r²>)^1/2	10.944

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

using model chemistry: TPSSh/3-21G*

States and conformations

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