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	hartrees
Energy at 0K	-37.454619
Energy at 298.15K	-37.460999
HF Energy	-37.454619
Nuclear repulsion energy	101.900235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3183	3102	0.00	431.09	0.11	0.20
2	A_1g	984	959	0.00	73.12	0.09	0.17
3	A_2g	1364	1329	0.00	0.00	0.75	0.86
4	A_2u	711	693	136.27	0.00	0.00	0.00
5	B_1u	3135	3055	0.00	0.00	0.00	0.00
6	B_1u	1018	992	0.00	0.00	0.00	0.00
7	B_2g	1039	1012	0.00	0.00	0.75	0.86
8	B_2g	713	695	0.00	0.00	0.75	0.86
9	B_2u	1342	1308	0.00	0.00	0.00	0.00
10	B_2u	1183	1153	0.00	0.00	0.00	0.00
11	E_1g	886	864	0.00	0.92	0.75	0.86
11	E_1g	886	864	0.00	0.92	0.75	0.86
12	E_1u	3167	3086	80.34	0.00	0.00	0.00
12	E_1u	3167	3086	80.40	0.00	0.00	0.00
13	E_1u	1495	1457	9.03	0.00	0.00	0.00
13	E_1u	1495	1457	9.03	0.00	0.00	0.00
14	E_1u	1048	1021	6.02	0.00	0.00	0.00
14	E_1u	1048	1021	6.02	0.00	0.00	0.00
15	E_2g	3147	3066	0.00	146.77	0.75	0.86
15	E_2g	3147	3066	0.00	146.81	0.75	0.86
16	E_2g	1618	1577	0.00	13.86	0.75	0.86
16	E_2g	1618	1577	0.00	13.87	0.75	0.86
17	E_2g	1202	1171	0.00	7.91	0.75	0.86
17	E_2g	1202	1171	0.00	7.90	0.75	0.86
18	E_2g	617	602	0.00	4.91	0.75	0.86
18	E_2g	617	602	0.00	4.91	0.75	0.86
19	E_2u	999	973	0.00	0.00	0.00	0.00
19	E_2u	999	973	0.00	0.00	0.00	0.00
20	E_2u	415	404	0.00	0.00	0.00	0.00
20	E_2u	415	404	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.415
C2	1.226	0.708
C3	1.226	-0.708
C4	0.000	-1.415
C5	-1.226	-0.708
C6	-1.226	0.708
H7	0.000	2.503
H8	2.168	1.252
H9	2.168	-1.252
H10	0.000	-2.503
H11	-2.168	-1.252
H12	-2.168	1.252

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4152	2.4511	2.8303	2.4511	1.4152	1.0882	2.1742	3.4369	3.9186	3.4369	2.1742
C2	1.4152		1.4152	2.4511	2.8303	2.4511	2.1742	1.0882	2.1742	3.4369	3.9186	3.4369
C3	2.4511	1.4152		1.4152	2.4511	2.8303	3.4369	2.1742	1.0882	2.1742	3.4369	3.9186
C4	2.8303	2.4511	1.4152		1.4152	2.4511	3.9186	3.4369	2.1742	1.0882	2.1742	3.4369
C5	2.4511	2.8303	2.4511	1.4152		1.4152	3.4369	3.9186	3.4369	2.1742	1.0882	2.1742
C6	1.4152	2.4511	2.8303	2.4511	1.4152		2.1742	3.4369	3.9186	3.4369	2.1742	1.0882
H7	1.0882	2.1742	3.4369	3.9186	3.4369	2.1742		2.5034	4.3360	5.0068	4.3360	2.5034
H8	2.1742	1.0882	2.1742	3.4369	3.9186	3.4369	2.5034		2.5034	4.3360	5.0068	4.3360
H9	3.4369	2.1742	1.0882	2.1742	3.4369	3.9186	4.3360	2.5034		2.5034	4.3360	5.0068
H10	3.9186	3.4369	2.1742	1.0882	2.1742	3.4369	5.0068	4.3360	2.5034		2.5034	4.3360
H11	3.4369	3.9186	3.4369	2.1742	1.0882	2.1742	4.3360	5.0068	4.3360	2.5034		2.5034
H12	2.1742	3.4369	3.9186	3.4369	2.1742	1.0882	2.5034	4.3360	5.0068	4.3360	2.5034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: B3LYP/CEP-121G

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	-0.148
2	C	-0.148
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	107.271
(<r²>)^1/2	10.357

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)