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	hartrees
Energy at 0K	-231.866226
Energy at 298.15K
HF Energy	-231.866226
Nuclear repulsion energy	209.304159

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	3249	3100	7.59	277.85	0.03	0.06
2	A₁	3135	2992	31.51	148.30	0.14	0.25
3	A₁	1668	1592	0.12	28.21	0.06	0.12
4	A₁	1205	1150	4.82	17.45	0.21	0.35
5	A₁	1051	1003	1.79	15.68	0.71	0.83
6	A₁	974	929	5.77	12.00	0.29	0.45
7	A₁	899	858	0.16	7.18	0.70	0.82
8	A₁	828	791	71.62	5.86	0.16	0.28
9	A₁	395	377	3.76	12.84	0.64	0.78
10	A₂	3214	3067	0.00	168.58	0.75	0.86
11	A₂	1315	1255	0.00	7.05	0.75	0.86
12	A₂	1211	1156	0.00	12.57	0.75	0.86
13	A₂	982	937	0.00	0.19	0.75	0.86
14	A₂	942	899	0.00	0.05	0.75	0.86
15	A₂	790	754	0.00	3.27	0.75	0.86
16	A₂	338	323	0.00	2.81	0.75	0.86
17	B₁	3246	3097	44.14	58.30	0.75	0.86
18	B₁	1640	1565	8.74	2.32	0.75	0.86
19	B₁	1227	1171	1.53	3.17	0.75	0.86
20	B₁	1116	1065	0.01	0.04	0.75	0.86
21	B₁	1025	978	0.02	9.66	0.75	0.86
22	B₁	733	700	40.58	5.55	0.75	0.86
23	B₂	3215	3068	25.73	43.55	0.75	0.86
24	B₂	3128	2985	16.57	121.77	0.75	0.86
25	B₂	1316	1256	36.25	0.01	0.75	0.86
26	B₂	1176	1122	5.12	0.79	0.75	0.86
27	B₂	975	930	2.49	0.53	0.75	0.86
28	B₂	934	891	9.00	0.45	0.75	0.86
29	B₂	850	811	9.20	2.26	0.75	0.86
30	B₂	493	470	6.26	6.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.519
C2	0.000	-0.781	0.519
H3	0.000	1.342	1.457
H4	0.000	-1.342	1.457
C5	-1.300	0.669	-0.263
C6	1.300	0.669	-0.263
C7	1.300	-0.669	-0.263
C8	-1.300	-0.669	-0.263
H9	-1.946	1.421	-0.706
H10	1.946	1.421	-0.706
H11	1.946	-1.421	-0.706
H12	-1.946	-1.421	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5619	1.0932	2.3209	1.5214	1.5214	2.0985	2.0985	2.3866	2.3866	3.1835	3.1835
C2	1.5619		2.3209	1.0932	2.0985	2.0985	1.5214	1.5214	3.1835	3.1835	2.3866	2.3866
H3	1.0932	2.3209		2.6836	2.2591	2.2591	2.9484	2.9484	2.9108	2.9108	4.0123	4.0123
H4	2.3209	1.0932	2.6836		2.9484	2.9484	2.2591	2.2591	4.0123	4.0123	2.9108	2.9108
C5	1.5214	2.0985	2.2591	2.9484		2.5999	2.9238	1.3376	1.0856	3.3608	3.8854	2.2315
C6	1.5214	2.0985	2.2591	2.9484	2.5999		1.3376	2.9238	3.3608	1.0856	2.2315	3.8854
C7	2.0985	1.5214	2.9484	2.2591	2.9238	1.3376		2.5999	3.8854	2.2315	1.0856	3.3608
C8	2.0985	1.5214	2.9484	2.2591	1.3376	2.9238	2.5999		2.2315	3.8854	3.3608	1.0856
H9	2.3866	3.1835	2.9108	4.0123	1.0856	3.3608	3.8854	2.2315		3.8911	4.8182	2.8417
H10	2.3866	3.1835	2.9108	4.0123	3.3608	1.0856	2.2315	3.8854	3.8911		2.8417	4.8182
H11	3.1835	2.3866	4.0123	2.9108	3.8854	2.2315	1.0856	3.3608	4.8182	2.8417		3.8911
H12	3.1835	2.3866	4.0123	2.9108	2.2315	3.8854	3.3608	1.0856	2.8417	4.8182	3.8911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.867	C1	C2	H7	85.773
C1	C2	H8	85.773	C1	C5	H8	94.227
C1	C5	H9	131.829	C1	C6	H7	94.227
C1	C6	H10	131.829	C2	C1	C3	120.867
C2	C1	C5	85.773	C2	C1	C6	85.773
C2	H7	C6	94.227	C2	H7	H11	131.829
C2	H8	C5	94.227	C2	H8	H12	131.829
C3	C1	C5	118.636	C3	C1	C6	118.636
C4	C2	H7	118.636	C4	C2	H8	118.636
C5	C1	C6	117.399	C5	H8	H12	133.846
C6	H7	H11	133.846	H7	C6	H10	133.846
H8	C5	H9	133.846

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.196
2	C	-0.196
3	H	0.134
4	H	0.134
5	C	-0.084
6	C	-0.084
7	C	-0.084
8	C	-0.084
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

<r²>	117.889
(<r²>)^1/2	10.858

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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