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	hartrees
Energy at 0K	-230.894457
Energy at 298.15K	-230.900961
HF Energy	-230.894457
Nuclear repulsion energy	203.688158

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	3253	3253	0.00	311.04	0.10	0.18
2	A_1g	1032	1032	0.00	50.43	0.11	0.21
3	A_2g	1443	1443	0.00	0.00	0.75	0.86
4	A_2u	710	710	143.10	0.00	0.00	0.00
5	B_1u	3214	3214	0.00	0.00	0.00	0.00
6	B_1u	1075	1075	0.00	0.00	0.00	0.00
7	B_2g	1078	1078	0.00	0.00	0.75	0.86
8	B_2g	765	765	0.00	0.00	0.75	0.86
9	B_2u	1327	1327	0.00	0.00	0.00	0.00
10	B_2u	1237	1237	0.00	0.00	0.00	0.00
11	E_1g	899	899	0.00	6.02	0.75	0.86
11	E_1g	899	899	0.00	6.03	0.75	0.86
12	E_1u	3240	3240	23.08	0.00	0.00	0.00
12	E_1u	3240	3240	23.10	0.00	0.00	0.00
13	E_1u	1554	1554	15.23	0.00	0.00	0.00
13	E_1u	1554	1554	15.23	0.00	0.00	0.00
14	E_1u	1083	1083	5.50	0.00	0.00	0.00
14	E_1u	1083	1083	5.49	0.00	0.00	0.00
15	E_2g	3223	3223	0.00	116.33	0.75	0.86
15	E_2g	3223	3223	0.00	116.34	0.75	0.86
16	E_2g	1661	1661	0.00	12.04	0.75	0.86
16	E_2g	1661	1661	0.00	12.06	0.75	0.86
17	E_2g	1252	1252	0.00	7.95	0.75	0.86
17	E_2g	1252	1252	0.00	7.95	0.75	0.86
18	E_2g	655	655	0.00	3.42	0.75	0.86
18	E_2g	655	655	0.00	3.39	0.75	0.86
19	E_2u	1037	1037	0.00	0.00	0.00	0.00
19	E_2u	1037	1037	0.00	0.00	0.00	0.00
20	E_2u	427	427	0.00	0.00	0.00	0.00
20	E_2u	427	427	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.393
C2	1.207	0.697
C3	1.207	-0.697
C4	0.000	-1.393
C5	-1.207	-0.697
C6	-1.207	0.697
H7	0.000	2.477
H8	2.145	1.238
H9	2.145	-1.238
H10	0.000	-2.477
H11	-2.145	-1.238
H12	-2.145	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3934	2.4134	2.7867	2.4134	1.3934	1.0835	2.1506	3.3952	3.8702	3.3952	2.1506
C2	1.3934		1.3934	2.4134	2.7867	2.4134	2.1506	1.0835	2.1506	3.3952	3.8702	3.3952
C3	2.4134	1.3934		1.3934	2.4134	2.7867	3.3952	2.1506	1.0835	2.1506	3.3952	3.8702
C4	2.7867	2.4134	1.3934		1.3934	2.4134	3.8702	3.3952	2.1506	1.0835	2.1506	3.3952
C5	2.4134	2.7867	2.4134	1.3934		1.3934	3.3952	3.8702	3.3952	2.1506	1.0835	2.1506
C6	1.3934	2.4134	2.7867	2.4134	1.3934		2.1506	3.3952	3.8702	3.3952	2.1506	1.0835
H7	1.0835	2.1506	3.3952	3.8702	3.3952	2.1506		2.4769	4.2901	4.9538	4.2901	2.4769
H8	2.1506	1.0835	2.1506	3.3952	3.8702	3.3952	2.4769		2.4769	4.2901	4.9538	4.2901
H9	3.3952	2.1506	1.0835	2.1506	3.3952	3.8702	4.2901	2.4769		2.4769	4.2901	4.9538
H10	3.8702	3.3952	2.1506	1.0835	2.1506	3.3952	4.9538	4.2901	2.4769		2.4769	4.2901
H11	3.3952	3.8702	3.3952	2.1506	1.0835	2.1506	4.2901	4.9538	4.2901	2.4769		2.4769
H12	2.1506	3.3952	3.8702	3.3952	2.1506	1.0835	2.4769	4.2901	4.9538	4.2901	2.4769

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: wB97X-D/3-21G

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	-0.220
2	C	-0.220
3	C	-0.220
4	C	-0.220
5	C	-0.220
6	C	-0.220
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220

<r²>	127.811
(<r²>)^1/2	11.305

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)