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	hartrees
Energy at 0K	-232.345379
Energy at 298.15K	-232.351717
HF Energy	-232.345379
Nuclear repulsion energy	203.825206

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	3188	3087	0.00	433.30	0.12	0.21
2	A_1g	1012	980	0.00	65.27	0.07	0.14
3	A_2g	1386	1342	0.00	0.00	0.75	0.86
4	A_2u	690	668	101.34	0.00	0.00	0.00
5	B_1u	3150	3050	0.00	0.00	0.00	0.00
6	B_1u	1024	991	0.00	0.00	0.00	0.00
7	B_2g	1019	986	0.00	0.00	0.75	0.86
8	B_2g	722	699	0.00	0.00	0.75	0.86
9	B_2u	1349	1306	0.00	0.00	0.00	0.00
10	B_2u	1171	1134	0.00	0.00	0.00	0.00
11	E_1g	868	840	0.00	0.33	0.75	0.86
11	E_1g	868	840	0.00	0.33	0.75	0.86
12	E_1u	3177	3076	44.91	0.00	0.00	0.00
12	E_1u	3177	3076	44.90	0.00	0.00	0.00
13	E_1u	1517	1469	7.21	0.00	0.00	0.00
13	E_1u	1517	1469	7.22	0.00	0.00	0.00
14	E_1u	1061	1028	4.37	0.00	0.00	0.00
14	E_1u	1061	1028	4.37	0.00	0.00	0.00
15	E_2g	3160	3060	0.00	141.94	0.75	0.86
15	E_2g	3160	3060	0.00	141.89	0.75	0.86
16	E_2g	1636	1584	0.00	9.54	0.75	0.86
16	E_2g	1636	1584	0.00	9.52	0.75	0.86
17	E_2g	1198	1160	0.00	6.56	0.75	0.86
17	E_2g	1198	1160	0.00	6.56	0.75	0.86
18	E_2g	611	592	0.00	3.48	0.75	0.86
18	E_2g	611	592	0.00	3.48	0.75	0.86
19	E_2u	987	956	0.00	0.00	0.00	0.00
19	E_2u	987	956	0.00	0.00	0.00	0.00
20	E_2u	408	395	0.00	0.00	0.00	0.00
20	E_2u	408	395	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.206	0.696
C3	1.206	-0.696
C4	0.000	-1.392
C5	-1.206	-0.696
C6	-1.206	0.696
H7	0.000	2.476
H8	2.144	1.238
H9	2.144	-1.238
H10	0.000	-2.476
H11	-2.144	-1.238
H12	-2.144	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3922	2.4113	2.7844	2.4113	1.3922	1.0838	2.1498	3.3935	3.8682	3.3935	2.1498
C2	1.3922		1.3922	2.4113	2.7844	2.4113	2.1498	1.0838	2.1498	3.3935	3.8682	3.3935
C3	2.4113	1.3922		1.3922	2.4113	2.7844	3.3935	2.1498	1.0838	2.1498	3.3935	3.8682
C4	2.7844	2.4113	1.3922		1.3922	2.4113	3.8682	3.3935	2.1498	1.0838	2.1498	3.3935
C5	2.4113	2.7844	2.4113	1.3922		1.3922	3.3935	3.8682	3.3935	2.1498	1.0838	2.1498
C6	1.3922	2.4113	2.7844	2.4113	1.3922		2.1498	3.3935	3.8682	3.3935	2.1498	1.0838
H7	1.0838	2.1498	3.3935	3.8682	3.3935	2.1498		2.4760	4.2886	4.9521	4.2886	2.4760
H8	2.1498	1.0838	2.1498	3.3935	3.8682	3.3935	2.4760		2.4760	4.2886	4.9521	4.2886
H9	3.3935	2.1498	1.0838	2.1498	3.3935	3.8682	4.2886	2.4760		2.4760	4.2886	4.9521
H10	3.8682	3.3935	2.1498	1.0838	2.1498	3.3935	4.9521	4.2886	2.4760		2.4760	4.2886
H11	3.3935	3.8682	3.3935	2.1498	1.0838	2.1498	4.2886	4.9521	4.2886	2.4760		2.4760
H12	2.1498	3.3935	3.8682	3.3935	2.1498	1.0838	2.4760	4.2886	4.9521	4.2886	2.4760

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: TPSSh/cc-pVTZ

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	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	127.969
(<r²>)^1/2	11.312

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)