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	hartrees
Energy at 0K	-232.071860
Energy at 298.15K
HF Energy	-231.798977
Nuclear repulsion energy	203.848399

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	3224	3077	0.00	413.60	0.11	0.20
2	A_1g	1015	969	0.00	67.96	0.06	0.11
3	A_2g	1392	1328	0.00	0.00	0.75	0.86
4	A_2u	673	642	120.52	0.00	0.00	0.00
5	B_1u	3190	3044	0.00	0.00	0.16	0.28
6	B_1u	1022	975	0.00	0.00	0.00	0.00
7	B_2g	852	814	0.00	0.00	0.75	0.86
8	B_2g	998i	952i	0.00	0.00	0.75	0.86
9	B_2u	1356	1294	0.00	0.00	0.00	0.00
10	B_2u	1186	1132	0.00	0.00	0.00	0.00
11	E_1g	821	784	0.00	0.01	0.75	0.86
11	E_1g	821	784	0.00	0.01	0.75	0.86
12	E_1u	3214	3068	34.77	0.00	0.00	0.00
12	E_1u	3214	3068	34.77	0.00	0.00	0.00
13	E_1u	1522	1453	8.01	0.00	0.00	0.00
13	E_1u	1522	1453	8.01	0.00	0.00	0.00
14	E_1u	1065	1017	5.44	0.00	0.00	0.00
14	E_1u	1065	1017	5.44	0.00	0.00	0.00
15	E_2g	3199	3053	0.00	127.12	0.75	0.86
15	E_2g	3199	3053	0.00	127.13	0.75	0.86
16	E_2g	1641	1566	0.00	10.28	0.75	0.86
16	E_2g	1641	1566	0.00	10.28	0.75	0.86
17	E_2g	1208	1153	0.00	5.50	0.75	0.86
17	E_2g	1208	1153	0.00	5.50	0.75	0.86
18	E_2g	623	595	0.00	4.77	0.75	0.86
18	E_2g	623	595	0.00	4.77	0.75	0.86
19	E_2u	823	786	0.00	0.00	0.00	0.00
19	E_2u	823	786	0.00	0.00	0.00	0.00
20	E_2u	359	342	0.00	0.00	0.00	0.00
20	E_2u	359	342	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	2.475
H8	2.143	1.237
H9	2.143	-1.237
H10	0.000	-2.475
H11	-2.143	-1.237
H12	-2.143	1.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3924	2.4117	2.7848	2.4117	1.3924	1.0821	2.1486	3.3923	3.8669	3.3923	2.1486
C2	1.3924		1.3924	2.4117	2.7848	2.4117	2.1486	1.0821	2.1486	3.3923	3.8669	3.3923
C3	2.4117	1.3924		1.3924	2.4117	2.7848	3.3923	2.1486	1.0821	2.1486	3.3923	3.8669
C4	2.7848	2.4117	1.3924		1.3924	2.4117	3.8669	3.3923	2.1486	1.0821	2.1486	3.3923
C5	2.4117	2.7848	2.4117	1.3924		1.3924	3.3923	3.8669	3.3923	2.1486	1.0821	2.1486
C6	1.3924	2.4117	2.7848	2.4117	1.3924		2.1486	3.3923	3.8669	3.3923	2.1486	1.0821
H7	1.0821	2.1486	3.3923	3.8669	3.3923	2.1486		2.4745	4.2860	4.9491	4.2860	2.4745
H8	2.1486	1.0821	2.1486	3.3923	3.8669	3.3923	2.4745		2.4745	4.2860	4.9491	4.2860
H9	3.3923	2.1486	1.0821	2.1486	3.3923	3.8669	4.2860	2.4745		2.4745	4.2860	4.9491
H10	3.8669	3.3923	2.1486	1.0821	2.1486	3.3923	4.9491	4.2860	2.4745		2.4745	4.2860
H11	3.3923	3.8669	3.3923	2.1486	1.0821	2.1486	4.2860	4.9491	4.2860	2.4745		2.4745
H12	2.1486	3.3923	3.8669	3.3923	2.1486	1.0821	2.4745	4.2860	4.9491	4.2860	2.4745

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: B2PLYP/TZVP

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	-0.109
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109

<r²>	128.336
(<r²>)^1/2	11.329

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)