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	hartrees
Energy at 0K	-230.663502
Energy at 298.15K	-230.669777
HF Energy	-230.663502
Nuclear repulsion energy	201.946707

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	3151	3123	0.00	327.89	0.10	0.18
2	A_1g	993	984	0.00	50.89	0.11	0.20
3	A_2g	1385	1372	0.00	0.00	0.75	0.86
4	A_2u	670	664	125.58	0.00	0.00	0.00
5	B_1u	3112	3084	0.00	0.00	0.00	0.00
6	B_1u	1028	1019	0.00	0.00	0.00	0.00
7	B_2g	999	989	0.00	0.00	0.75	0.86
8	B_2g	729	722	0.00	0.00	0.75	0.86
9	B_2u	1319	1307	0.00	0.00	0.00	0.00
10	B_2u	1194	1183	0.00	0.00	0.00	0.00
11	E_1g	841	833	0.00	6.63	0.75	0.86
11	E_1g	841	833	0.00	6.63	0.75	0.86
12	E_1u	3138	3109	30.32	0.00	0.00	0.00
12	E_1u	3138	3109	30.32	0.00	0.00	0.00
13	E_1u	1490	1477	11.60	0.00	0.00	0.00
13	E_1u	1490	1477	11.60	0.00	0.00	0.00
14	E_1u	1043	1034	4.67	0.00	0.00	0.00
14	E_1u	1043	1034	4.67	0.00	0.00	0.00
15	E_2g	3121	3093	0.00	121.33	0.75	0.86
15	E_2g	3121	3093	0.00	121.33	0.75	0.86
16	E_2g	1582	1567	0.00	11.53	0.75	0.86
16	E_2g	1582	1567	0.00	11.53	0.75	0.86
17	E_2g	1203	1192	0.00	8.83	0.75	0.86
17	E_2g	1203	1192	0.00	8.83	0.75	0.86
18	E_2g	625	619	0.00	3.44	0.75	0.86
18	E_2g	625	619	0.00	3.44	0.75	0.86
19	E_2u	960	951	0.00	0.00	0.00	0.00
19	E_2u	960	951	0.00	0.00	0.00	0.00
20	E_2u	404	400	0.00	0.00	0.00	0.00
20	E_2u	404	400	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.405
C2	1.217	0.703
C3	1.217	-0.703
C4	0.000	-1.405
C5	-1.217	-0.703
C6	-1.217	0.703
H7	0.000	2.498
H8	2.164	1.249
H9	2.164	-1.249
H10	0.000	-2.498
H11	-2.164	-1.249
H12	-2.164	1.249

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4053	2.4341	2.8106	2.4341	1.4053	1.0932	2.1694	3.4247	3.9038	3.4247	2.1694
C2	1.4053		1.4053	2.4341	2.8106	2.4341	2.1694	1.0932	2.1694	3.4247	3.9038	3.4247
C3	2.4341	1.4053		1.4053	2.4341	2.8106	3.4247	2.1694	1.0932	2.1694	3.4247	3.9038
C4	2.8106	2.4341	1.4053		1.4053	2.4341	3.9038	3.4247	2.1694	1.0932	2.1694	3.4247
C5	2.4341	2.8106	2.4341	1.4053		1.4053	3.4247	3.9038	3.4247	2.1694	1.0932	2.1694
C6	1.4053	2.4341	2.8106	2.4341	1.4053		2.1694	3.4247	3.9038	3.4247	2.1694	1.0932
H7	1.0932	2.1694	3.4247	3.9038	3.4247	2.1694		2.4985	4.3275	4.9970	4.3275	2.4985
H8	2.1694	1.0932	2.1694	3.4247	3.9038	3.4247	2.4985		2.4985	4.3275	4.9970	4.3275
H9	3.4247	2.1694	1.0932	2.1694	3.4247	3.9038	4.3275	2.4985		2.4985	4.3275	4.9970
H10	3.9038	3.4247	2.1694	1.0932	2.1694	3.4247	4.9970	4.3275	2.4985		2.4985	4.3275
H11	3.4247	3.9038	3.4247	2.1694	1.0932	2.1694	4.3275	4.9970	4.3275	2.4985		2.4985
H12	2.1694	3.4247	3.9038	3.4247	2.1694	1.0932	2.4985	4.3275	4.9970	4.3275	2.4985

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: PBEPBE/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	-0.197
2	C	-0.197
3	C	-0.197
4	C	-0.197
5	C	-0.197
6	C	-0.197
7	H	0.197
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

<r²>	129.766
(<r²>)^1/2	11.392

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)