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	hartrees
Energy at 0K	-232.147429
Energy at 298.15K	-232.153602
HF Energy	-232.147429
Nuclear repulsion energy	202.186341

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	3119	3102	0.00	389.75	0.11	0.19
2	A_1g	983	978	0.00	54.99	0.08	0.15
3	A_2g	1320	1313	0.00	0.00	0.75	0.86
4	A_2u	678	674	62.27	0.00	0.00	0.00
5	B_1u	3082	3065	0.00	0.00	0.00	0.00
6	B_1u	988	983	0.00	0.00	0.00	0.00
7	B_2g	967	962	0.00	0.00	0.75	0.86
8	B_2g	697	694	0.00	0.00	0.75	0.86
9	B_2u	1312	1305	0.00	0.00	0.00	0.00
10	B_2u	1148	1142	0.00	0.00	0.00	0.00
11	E_1g	842	837	0.00	5.29	0.75	0.86
11	E_1g	842	837	0.00	5.29	0.75	0.86
12	E_1u	3108	3091	49.51	0.00	0.00	0.00
12	E_1u	3108	3091	49.51	0.00	0.00	0.00
13	E_1u	1467	1459	5.76	0.00	0.00	0.00
13	E_1u	1467	1459	5.75	0.00	0.00	0.00
14	E_1u	1030	1024	2.59	0.00	0.00	0.00
14	E_1u	1030	1024	2.59	0.00	0.00	0.00
15	E_2g	3092	3075	0.00	138.47	0.75	0.86
15	E_2g	3092	3075	0.00	138.47	0.75	0.86
16	E_2g	1571	1563	0.00	10.06	0.75	0.86
16	E_2g	1571	1563	0.00	10.06	0.75	0.86
17	E_2g	1168	1162	0.00	10.62	0.75	0.86
17	E_2g	1168	1162	0.00	10.62	0.75	0.86
18	E_2g	601	598	0.00	3.15	0.75	0.86
18	E_2g	601	598	0.00	3.15	0.75	0.86
19	E_2u	917	912	0.00	0.00	0.00	0.00
19	E_2u	917	912	0.00	0.00	0.00	0.00
20	E_2u	399	397	0.00	0.00	0.00	0.00
20	E_2u	399	397	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.404
C2	1.216	0.702
C3	1.216	-0.702
C4	0.000	-1.404
C5	-1.216	-0.702
C6	-1.216	0.702
H7	0.000	2.496
H8	2.161	1.248
H9	2.161	-1.248
H10	0.000	-2.496
H11	-2.161	-1.248
H12	-2.161	1.248

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4036	2.4312	2.8073	2.4312	1.4036	1.0919	2.1668	3.4207	3.8992	3.4207	2.1668
C2	1.4036		1.4036	2.4312	2.8073	2.4312	2.1668	1.0919	2.1668	3.4207	3.8992	3.4207
C3	2.4312	1.4036		1.4036	2.4312	2.8073	3.4207	2.1668	1.0919	2.1668	3.4207	3.8992
C4	2.8073	2.4312	1.4036		1.4036	2.4312	3.8992	3.4207	2.1668	1.0919	2.1668	3.4207
C5	2.4312	2.8073	2.4312	1.4036		1.4036	3.4207	3.8992	3.4207	2.1668	1.0919	2.1668
C6	1.4036	2.4312	2.8073	2.4312	1.4036		2.1668	3.4207	3.8992	3.4207	2.1668	1.0919
H7	1.0919	2.1668	3.4207	3.8992	3.4207	2.1668		2.4956	4.3224	4.9911	4.3224	2.4956
H8	2.1668	1.0919	2.1668	3.4207	3.8992	3.4207	2.4956		2.4956	4.3224	4.9911	4.3224
H9	3.4207	2.1668	1.0919	2.1668	3.4207	3.8992	4.3224	2.4956		2.4956	4.3224	4.9911
H10	3.8992	3.4207	2.1668	1.0919	2.1668	3.4207	4.9911	4.3224	2.4956		2.4956	4.3224
H11	3.4207	3.8992	3.4207	2.1668	1.0919	2.1668	4.3224	4.9911	4.3224	2.4956		2.4956
H12	2.1668	3.4207	3.8992	3.4207	2.1668	1.0919	2.4956	4.3224	4.9911	4.3224	2.4956

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(2df,p)

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	-0.070
2	C	-0.070
3	C	-0.070
4	C	-0.070
5	C	-0.070
6	C	-0.070
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.070
12	H	0.070

<r²>	129.557
(<r²>)^1/2	11.382

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)