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	hartrees
Energy at 0K	-231.950791
Energy at 298.15K	-231.956953
HF Energy	-231.950791
Nuclear repulsion energy	202.566825

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	3136	3104	0.00	385.53	0.10	0.19
2	A_1g	997	987	0.00	54.79	0.08	0.15
3	A_2g	1310	1297	0.00	0.00	0.75	0.86
4	A_2u	671	664	70.37	0.00	0.00	0.00
5	B_1u	3100	3068	0.00	0.00	0.00	0.00
6	B_1u	981	971	0.00	0.00	0.00	0.00
7	B_2g	969	959	0.00	0.00	0.75	0.86
8	B_2g	701	694	0.00	0.00	0.75	0.86
9	B_2u	1351	1337	0.00	0.00	0.00	0.00
10	B_2u	1137	1125	0.00	0.00	0.00	0.00
11	E_1g	839	830	0.00	4.73	0.75	0.86
11	E_1g	839	830	0.00	4.73	0.75	0.86
12	E_1u	3126	3093	36.93	0.00	0.00	0.00
12	E_1u	3126	3093	36.93	0.00	0.00	0.00
13	E_1u	1465	1449	6.82	0.00	0.00	0.00
13	E_1u	1465	1449	6.82	0.00	0.00	0.00
14	E_1u	1037	1027	3.64	0.00	0.00	0.00
14	E_1u	1037	1027	3.64	0.00	0.00	0.00
15	E_2g	3110	3078	0.00	134.16	0.75	0.86
15	E_2g	3110	3078	0.00	134.16	0.75	0.86
16	E_2g	1593	1577	0.00	8.94	0.75	0.86
16	E_2g	1593	1577	0.00	8.94	0.75	0.86
17	E_2g	1163	1151	0.00	10.67	0.75	0.86
17	E_2g	1163	1151	0.00	10.67	0.75	0.86
18	E_2g	595	589	0.00	3.11	0.75	0.86
18	E_2g	595	589	0.00	3.11	0.75	0.86
19	E_2u	922	912	0.00	0.00	0.00	0.00
19	E_2u	922	912	0.00	0.00	0.00	0.00
20	E_2u	395	391	0.00	0.00	0.00	0.00
20	E_2u	395	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.400
C2	1.213	0.700
C3	1.213	-0.700
C4	0.000	-1.400
C5	-1.213	-0.700
C6	-1.213	0.700
H7	0.000	2.494
H8	2.160	1.247
H9	2.160	-1.247
H10	0.000	-2.494
H11	-2.160	-1.247
H12	-2.160	1.247

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4002	2.4252	2.8004	2.4252	1.4002	1.0934	2.1650	3.4162	3.8938	3.4162	2.1650
C2	1.4002		1.4002	2.4252	2.8004	2.4252	2.1650	1.0934	2.1650	3.4162	3.8938	3.4162
C3	2.4252	1.4002		1.4002	2.4252	2.8004	3.4162	2.1650	1.0934	2.1650	3.4162	3.8938
C4	2.8004	2.4252	1.4002		1.4002	2.4252	3.8938	3.4162	2.1650	1.0934	2.1650	3.4162
C5	2.4252	2.8004	2.4252	1.4002		1.4002	3.4162	3.8938	3.4162	2.1650	1.0934	2.1650
C6	1.4002	2.4252	2.8004	2.4252	1.4002		2.1650	3.4162	3.8938	3.4162	2.1650	1.0934
H7	1.0934	2.1650	3.4162	3.8938	3.4162	2.1650		2.4936	4.3191	4.9872	4.3191	2.4936
H8	2.1650	1.0934	2.1650	3.4162	3.8938	3.4162	2.4936		2.4936	4.3191	4.9872	4.3191
H9	3.4162	2.1650	1.0934	2.1650	3.4162	3.8938	4.3191	2.4936		2.4936	4.3191	4.9872
H10	3.8938	3.4162	2.1650	1.0934	2.1650	3.4162	4.9872	4.3191	2.4936		2.4936	4.3191
H11	3.4162	3.8938	3.4162	2.1650	1.0934	2.1650	4.3191	4.9872	4.3191	2.4936		2.4936
H12	2.1650	3.4162	3.8938	3.4162	2.1650	1.0934	2.4936	4.3191	4.9872	4.3191	2.4936

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: PBEPBE/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	-0.100
2	C	-0.100
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.100
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100

<r²>	128.943
(<r²>)^1/2	11.355

All results from a given calculation for C6H6 (Benzene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzene)