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	hartrees
Energy at 0K	-231.992215
Energy at 298.15K	-231.998579
HF Energy	-231.992215
Nuclear repulsion energy	203.304205

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	3226	3226	0.00	442.14	0.09	0.16
2	A_1g	1030	1030	0.00	99.61	0.06	0.11
3	A_2g	1358	1358	0.00	0.00	0.75	0.86
4	A_2u	690	690	114.40	0.00	0.00	0.00
5	B_1u	3190	3190	0.00	0.00	0.00	0.00
6	B_1u	1006	1006	0.00	0.00	0.00	0.00
7	B_2g	1024	1024	0.00	0.00	0.75	0.86
8	B_2g	718	718	0.00	0.00	0.75	0.86
9	B_2u	1385	1385	0.00	0.00	0.00	0.00
10	B_2u	1163	1163	0.00	0.00	0.00	0.00
11	E_1g	872	872	0.00	4.59	0.75	0.86
11	E_1g	872	872	0.00	4.59	0.75	0.86
12	E_1u	3216	3216	29.48	0.00	0.00	0.00
12	E_1u	3216	3216	29.48	0.00	0.00	0.00
13	E_1u	1507	1507	7.00	0.00	0.00	0.00
13	E_1u	1507	1507	7.01	0.00	0.00	0.00
14	E_1u	1068	1068	6.18	0.00	0.00	0.00
14	E_1u	1068	1068	6.18	0.00	0.00	0.00
15	E_2g	3201	3201	0.00	94.60	0.75	0.86
15	E_2g	3201	3201	0.00	94.59	0.75	0.86
16	E_2g	1665	1665	0.00	12.93	0.75	0.86
16	E_2g	1665	1665	0.00	12.84	0.75	0.86
17	E_2g	1190	1190	0.00	7.19	0.75	0.86
17	E_2g	1190	1190	0.00	7.28	0.75	0.86
18	E_2g	615	615	0.00	0.53	0.75	0.86
18	E_2g	615	615	0.00	0.54	0.75	0.86
19	E_2u	999	999	0.00	0.00	0.00	0.00
19	E_2u	999	999	0.00	0.00	0.00	0.00
20	E_2u	411	411	0.00	0.00	0.00	0.00
20	E_2u	411	411	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.697
C3	1.208	-0.697
C4	0.000	-1.395
C5	-1.208	-0.697
C6	-1.208	0.697
H7	0.000	2.485
H8	2.152	1.243
H9	2.152	-1.243
H10	0.000	-2.485
H11	-2.152	-1.243
H12	-2.152	1.243

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3949	2.4161	2.7899	2.4161	1.3949	1.0902	2.1576	3.4042	3.8801	3.4042	2.1576
C2	1.3949		1.3949	2.4161	2.7899	2.4161	2.1576	1.0902	2.1576	3.4042	3.8801	3.4042
C3	2.4161	1.3949		1.3949	2.4161	2.7899	3.4042	2.1576	1.0902	2.1576	3.4042	3.8801
C4	2.7899	2.4161	1.3949		1.3949	2.4161	3.8801	3.4042	2.1576	1.0902	2.1576	3.4042
C5	2.4161	2.7899	2.4161	1.3949		1.3949	3.4042	3.8801	3.4042	2.1576	1.0902	2.1576
C6	1.3949	2.4161	2.7899	2.4161	1.3949		2.1576	3.4042	3.8801	3.4042	2.1576	1.0902
H7	1.0902	2.1576	3.4042	3.8801	3.4042	2.1576		2.4851	4.3044	4.9703	4.3044	2.4851
H8	2.1576	1.0902	2.1576	3.4042	3.8801	3.4042	2.4851		2.4851	4.3044	4.9703	4.3044
H9	3.4042	2.1576	1.0902	2.1576	3.4042	3.8801	4.3044	2.4851		2.4851	4.3044	4.9703
H10	3.8801	3.4042	2.1576	1.0902	2.1576	3.4042	4.9703	4.3044	2.4851		2.4851	4.3044
H11	3.4042	3.8801	3.4042	2.1576	1.0902	2.1576	4.3044	4.9703	4.3044	2.4851		2.4851
H12	2.1576	3.4042	3.8801	3.4042	2.1576	1.0902	2.4851	4.3044	4.9703	4.3044	2.4851

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: PBE1PBE/daug-cc-pVDZ

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	0.948
2	C	0.948
3	C	0.948
4	C	0.948
5	C	0.948
6	C	0.948
7	H	-0.948
8	H	-0.948
9	H	-0.948
10	H	-0.948
11	H	-0.948
12	H	-0.948

<r²>	128.707
(<r²>)^1/2	11.345

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)