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	hartrees
Energy at 0K	-229.182285
Energy at 298.15K	-229.188404
HF Energy	-229.182285
Nuclear repulsion energy	202.266314

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	3528	3115	0.00	186.97	0.12	0.21
2	A_1g	1090	963	0.00	35.56	0.10	0.18
3	A_2g	1467	1295	0.00	0.00	0.75	0.86
4	A_2u	728	643	41.23	0.00	0.00	0.00
5	B_1u	3491	3083	0.00	0.00	0.00	0.00
6	B_1u	1072	947	0.00	0.00	0.00	0.00
7	B_2g	1085	959	0.00	0.00	0.75	0.86
8	B_2g	763	673	0.00	0.00	0.75	0.86
9	B_2u	1380	1218	0.00	0.00	0.00	0.00
10	B_2u	1247	1101	0.00	0.00	0.00	0.00
11	E_1g	927	819	0.00	5.63	0.75	0.86
11	E_1g	927	819	0.00	5.63	0.75	0.86
12	E_1u	3517	3106	12.24	0.00	0.00	0.00
12	E_1u	3517	3106	12.24	0.00	0.00	0.00
13	E_1u	1633	1442	18.43	0.00	0.00	0.00
13	E_1u	1633	1442	18.43	0.00	0.00	0.00
14	E_1u	1138	1005	0.13	0.00	0.00	0.00
14	E_1u	1138	1005	0.13	0.00	0.00	0.00
15	E_2g	3504	3094	0.00	72.32	0.75	0.86
15	E_2g	3504	3094	0.00	72.32	0.75	0.86
16	E_2g	1780	1572	0.00	17.01	0.75	0.86
16	E_2g	1780	1572	0.00	17.01	0.75	0.86
17	E_2g	1272	1124	0.00	13.50	0.75	0.86
17	E_2g	1272	1124	0.00	13.50	0.75	0.86
18	E_2g	648	572	0.00	2.53	0.75	0.86
18	E_2g	648	572	0.00	2.53	0.75	0.86
19	E_2u	1060	936	0.00	0.00	0.00	0.00
19	E_2u	1060	936	0.00	0.00	0.00	0.00
20	E_2u	432	381	0.00	0.00	0.00	0.00
20	E_2u	432	381	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.402
C2	1.214	0.701
C3	1.214	-0.701
C4	0.000	-1.402
C5	-1.214	-0.701
C6	-1.214	0.701
H7	0.000	2.498
H8	2.163	1.249
H9	2.163	-1.249
H10	0.000	-2.498
H11	-2.163	-1.249
H12	-2.163	1.249

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4021	2.4285	2.8042	2.4285	1.4021	1.0957	2.1686	3.4216	3.8999	3.4216	2.1686
C2	1.4021		1.4021	2.4285	2.8042	2.4285	2.1686	1.0957	2.1686	3.4216	3.8999	3.4216
C3	2.4285	1.4021		1.4021	2.4285	2.8042	3.4216	2.1686	1.0957	2.1686	3.4216	3.8999
C4	2.8042	2.4285	1.4021		1.4021	2.4285	3.8999	3.4216	2.1686	1.0957	2.1686	3.4216
C5	2.4285	2.8042	2.4285	1.4021		1.4021	3.4216	3.8999	3.4216	2.1686	1.0957	2.1686
C6	1.4021	2.4285	2.8042	2.4285	1.4021		2.1686	3.4216	3.8999	3.4216	2.1686	1.0957
H7	1.0957	2.1686	3.4216	3.8999	3.4216	2.1686		2.4978	4.3264	4.9956	4.3264	2.4978
H8	2.1686	1.0957	2.1686	3.4216	3.8999	3.4216	2.4978		2.4978	4.3264	4.9956	4.3264
H9	3.4216	2.1686	1.0957	2.1686	3.4216	3.8999	4.3264	2.4978		2.4978	4.3264	4.9956
H10	3.8999	3.4216	2.1686	1.0957	2.1686	3.4216	4.9956	4.3264	2.4978		2.4978	4.3264
H11	3.4216	3.8999	3.4216	2.1686	1.0957	2.1686	4.3264	4.9956	4.3264	2.4978		2.4978
H12	2.1686	3.4216	3.8999	3.4216	2.1686	1.0957	2.4978	4.3264	4.9956	4.3264	2.4978

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: HSEh1PBE/STO-3G

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

<r²>	128.070
(<r²>)^1/2	11.317

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)