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	hartrees
Energy at 0K	-231.810488
Energy at 298.15K
HF Energy	-231.810488
Nuclear repulsion energy	207.691878

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	3153	3101	10.06	297.41	0.04	0.07
2	A₁	3044	2993	35.01	155.60	0.15	0.26
3	A₁	1601	1575	0.08	26.48	0.05	0.09
4	A₁	1155	1136	4.53	17.19	0.23	0.38
5	A₁	1008	991	2.52	17.18	0.74	0.85
6	A₁	933	917	2.97	10.62	0.26	0.42
7	A₁	866	851	0.21	7.03	0.72	0.84
8	A₁	793	780	66.85	5.78	0.17	0.29
9	A₁	380	374	3.69	14.47	0.64	0.78
10	A₂	3119	3068	0.00	186.46	0.75	0.86
11	A₂	1258	1238	0.00	6.85	0.75	0.86
12	A₂	1168	1149	0.00	13.93	0.75	0.86
13	A₂	944	928	0.00	0.55	0.75	0.86
14	A₂	885	871	0.00	0.02	0.75	0.86
15	A₂	763	750	0.00	3.06	0.75	0.86
16	A₂	328	322	0.00	2.82	0.75	0.86
17	B₁	3149	3097	57.87	65.04	0.75	0.86
18	B₁	1574	1548	10.56	2.61	0.75	0.86
19	B₁	1177	1157	0.84	5.45	0.75	0.86
20	B₁	1078	1061	0.00	0.03	0.75	0.86
21	B₁	988	972	0.01	9.05	0.75	0.86
22	B₁	698	687	40.00	6.14	0.75	0.86
23	B₂	3121	3069	35.57	47.55	0.75	0.86
24	B₂	3036	2986	17.48	127.33	0.75	0.86
25	B₂	1267	1246	33.97	0.02	0.75	0.86
26	B₂	1128	1109	4.04	0.86	0.75	0.86
27	B₂	924	909	4.43	0.18	0.75	0.86
28	B₂	897	882	6.87	0.73	0.75	0.86
29	B₂	808	795	8.68	2.41	0.75	0.86
30	B₂	471	463	5.43	7.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.521
C2	0.000	-0.788	0.521
H3	0.000	1.351	1.468
H4	0.000	-1.351	1.468
C5	-1.310	0.675	-0.264
C6	1.310	0.675	-0.264
C7	1.310	-0.675	-0.264
C8	-1.310	-0.675	-0.264
H9	-1.959	1.435	-0.712
H10	1.959	1.435	-0.712
H11	1.959	-1.435	-0.712
H12	-1.959	-1.435	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5760	1.1024	2.3399	1.5313	1.5313	2.1146	2.1146	2.4032	2.4032	3.2089	3.2089
C2	1.5760		2.3399	1.1024	2.1146	2.1146	1.5313	1.5313	3.2089	3.2089	2.4032	2.4032
H3	1.1024	2.3399		2.7030	2.2748	2.2748	2.9702	2.9702	2.9323	2.9323	4.0440	4.0440
H4	2.3399	1.1024	2.7030		2.9702	2.9702	2.2748	2.2748	4.0440	4.0440	2.9323	2.9323
C5	1.5313	2.1146	2.2748	2.9702		2.6203	2.9474	1.3495	1.0951	3.3859	3.9162	2.2519
C6	1.5313	2.1146	2.2748	2.9702	2.6203		1.3495	2.9474	3.3859	1.0951	2.2519	3.9162
C7	2.1146	1.5313	2.9702	2.2748	2.9474	1.3495		2.6203	3.9162	2.2519	1.0951	3.3859
C8	2.1146	1.5313	2.9702	2.2748	1.3495	2.9474	2.6203		2.2519	3.9162	3.3859	1.0951
H9	2.4032	3.2089	2.9323	4.0440	1.0951	3.3859	3.9162	2.2519		3.9176	4.8560	2.8693
H10	2.4032	3.2089	2.9323	4.0440	3.3859	1.0951	2.2519	3.9162	3.9176		2.8693	4.8560
H11	3.2089	2.4032	4.0440	2.9323	3.9162	2.2519	1.0951	3.3859	4.8560	2.8693		3.9176
H12	3.2089	2.4032	4.0440	2.9323	2.2519	3.9162	3.3859	1.0951	2.8693	4.8560	3.9176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.741	C1	C2	H7	85.758
C1	C2	H8	85.758	C1	C5	H8	94.242
C1	C5	H9	131.700	C1	C6	H7	94.242
C1	C6	H10	131.700	C2	C1	C3	120.741
C2	C1	C5	85.758	C2	C1	C6	85.758
C2	H7	C6	94.242	C2	H7	H11	131.700
C2	H8	C5	94.242	C2	H8	H12	131.700
C3	C1	C5	118.566	C3	C1	C6	118.566
C4	C2	H7	118.566	C4	C2	H8	118.566
C5	C1	C6	117.648	C5	H8	H12	133.941
C6	H7	H11	133.941	H7	C6	H10	133.941
H8	C5	H9	133.941

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

using model chemistry: PBEPBEultrafine/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	-0.213
2	C	-0.213
3	H	0.156
4	H	0.156
5	C	-0.103
6	C	-0.103
7	C	-0.103
8	C	-0.103
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132

<r²>	119.460
(<r²>)^1/2	10.930

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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