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	hartrees
Energy at 0K	-232.141764
Energy at 298.15K	-232.147942
HF Energy	-232.141764
Nuclear repulsion energy	201.802653

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	3124	3100	0.00	400.71	0.10	0.19
2	A_1g	986	978	0.00	53.13	0.10	0.18
3	A_2g	1342	1332	0.00	0.00	0.75	0.86
4	A_2u	674	669	63.48	0.00	0.00	0.00
5	B_1u	3088	3065	0.00	0.00	0.00	0.00
6	B_1u	991	983	0.00	0.00	0.00	0.00
7	B_2g	974	966	0.00	0.00	0.75	0.86
8	B_2g	696	690	0.00	0.00	0.75	0.86
9	B_2u	1327	1317	0.00	0.00	0.00	0.00
10	B_2u	1154	1145	0.00	0.00	0.00	0.00
11	E_1g	835	829	0.00	7.66	0.75	0.86
11	E_1g	835	829	0.00	7.66	0.75	0.86
12	E_1u	3113	3090	55.86	0.00	0.00	0.00
12	E_1u	3113	3090	55.86	0.00	0.00	0.00
13	E_1u	1479	1468	4.61	0.00	0.00	0.00
13	E_1u	1479	1468	4.60	0.00	0.00	0.00
14	E_1u	1034	1026	2.80	0.00	0.00	0.00
14	E_1u	1034	1026	2.80	0.00	0.00	0.00
15	E_2g	3098	3074	0.00	145.02	0.75	0.86
15	E_2g	3098	3074	0.00	145.02	0.75	0.86
16	E_2g	1590	1577	0.00	12.01	0.75	0.86
16	E_2g	1590	1577	0.00	12.01	0.75	0.86
17	E_2g	1172	1163	0.00	11.27	0.75	0.86
17	E_2g	1172	1163	0.00	11.27	0.75	0.86
18	E_2g	605	601	0.00	3.54	0.75	0.86
18	E_2g	605	601	0.00	3.54	0.75	0.86
19	E_2u	933	926	0.00	0.00	0.00	0.00
19	E_2u	933	926	0.00	0.00	0.00	0.00
20	E_2u	402	399	0.00	0.00	0.00	0.00
20	E_2u	402	399	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.406
C2	1.218	0.703
C3	1.218	-0.703
C4	0.000	-1.406
C5	-1.218	-0.703
C6	-1.218	0.703
H7	0.000	2.500
H8	2.165	1.250
H9	2.165	-1.250
H10	0.000	-2.500
H11	-2.165	-1.250
H12	-2.165	1.250

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4064	2.4360	2.8129	2.4360	1.4064	1.0934	2.1706	3.4268	3.9063	3.4268	2.1706
C2	1.4064		1.4064	2.4360	2.8129	2.4360	2.1706	1.0934	2.1706	3.4268	3.9063	3.4268
C3	2.4360	1.4064		1.4064	2.4360	2.8129	3.4268	2.1706	1.0934	2.1706	3.4268	3.9063
C4	2.8129	2.4360	1.4064		1.4064	2.4360	3.9063	3.4268	2.1706	1.0934	2.1706	3.4268
C5	2.4360	2.8129	2.4360	1.4064		1.4064	3.4268	3.9063	3.4268	2.1706	1.0934	2.1706
C6	1.4064	2.4360	2.8129	2.4360	1.4064		2.1706	3.4268	3.9063	3.4268	2.1706	1.0934
H7	1.0934	2.1706	3.4268	3.9063	3.4268	2.1706		2.4998	4.3298	4.9996	4.3298	2.4998
H8	2.1706	1.0934	2.1706	3.4268	3.9063	3.4268	2.4998		2.4998	4.3298	4.9996	4.3298
H9	3.4268	2.1706	1.0934	2.1706	3.4268	3.9063	4.3298	2.4998		2.4998	4.3298	4.9996
H10	3.9063	3.4268	2.1706	1.0934	2.1706	3.4268	4.9996	4.3298	2.4998		2.4998	4.3298
H11	3.4268	3.9063	3.4268	2.1706	1.0934	2.1706	4.3298	4.9996	4.3298	2.4998		2.4998
H12	2.1706	3.4268	3.9063	3.4268	2.1706	1.0934	2.4998	4.3298	4.9996	4.3298	2.4998

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: BLYP/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	-0.057
2	C	-0.057
3	C	-0.057
4	C	-0.057
5	C	-0.057
6	C	-0.057
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	0.057
12	H	0.057

<r²>	129.952
(<r²>)^1/2	11.400

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)