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	hartrees
Energy at 0K	-37.436426
Energy at 298.15K	-37.442754
HF Energy	-37.436426
Nuclear repulsion energy	101.258728

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	3215	3114	0.00	357.06	0.23	0.37
2	A_1g	997	965	0.00	67.87	0.12	0.22
3	A_2g	1372	1329	0.00	0.00	0.75	0.86
4	A_2u	726	703	201.45	0.00	0.00	0.00
5	B_1u	3148	3048	0.00	0.00	0.00	0.00
6	B_1u	993	962	0.00	0.00	0.00	0.00
7	B_2g	1048	1015	0.00	0.00	0.75	0.86
8	B_2g	708	685	0.00	0.00	0.75	0.86
9	B_2u	1382	1338	0.00	0.00	0.00	0.00
10	B_2u	1178	1141	0.00	0.00	0.00	0.00
11	E_1g	901	872	0.00	9.49	0.75	0.86
11	E_1g	901	872	0.00	9.48	0.75	0.86
12	E_1u	3195	3094	76.99	0.00	0.00	0.00
12	E_1u	3195	3094	77.01	0.00	0.00	0.00
13	E_1u	1496	1449	12.06	0.00	0.00	0.00
13	E_1u	1496	1449	12.05	0.00	0.00	0.00
14	E_1u	1056	1022	8.66	0.00	0.00	0.00
14	E_1u	1056	1022	8.66	0.00	0.00	0.00
15	E_2g	3166	3066	0.00	98.46	0.75	0.86
15	E_2g	3166	3066	0.00	98.47	0.75	0.86
16	E_2g	1636	1584	0.00	11.84	0.75	0.86
16	E_2g	1636	1584	0.00	11.84	0.75	0.86
17	E_2g	1200	1162	0.00	5.01	0.75	0.86
17	E_2g	1200	1162	0.00	5.01	0.75	0.86
18	E_2g	605	586	0.00	9.15	0.75	0.86
18	E_2g	605	586	0.00	9.15	0.75	0.86
19	E_2u	1026	993	0.00	0.00	0.00	0.00
19	E_2u	1026	993	0.00	0.00	0.00	0.00
20	E_2u	410	397	0.00	0.00	0.00	0.00
20	E_2u	410	397	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.425
C2	1.234	0.712
C3	1.234	-0.712
C4	0.000	-1.425
C5	-1.234	-0.712
C6	-1.234	0.712
H7	0.000	2.518
H8	2.181	1.259
H9	2.181	-1.259
H10	0.000	-2.518
H11	-2.181	-1.259
H12	-2.181	1.259

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4246	2.4676	2.8493	2.4676	1.4246	1.0936	2.1871	3.4581	3.9428	3.4581	2.1871
C2	1.4246		1.4246	2.4676	2.8493	2.4676	2.1871	1.0936	2.1871	3.4581	3.9428	3.4581
C3	2.4676	1.4246		1.4246	2.4676	2.8493	3.4581	2.1871	1.0936	2.1871	3.4581	3.9428
C4	2.8493	2.4676	1.4246		1.4246	2.4676	3.9428	3.4581	2.1871	1.0936	2.1871	3.4581
C5	2.4676	2.8493	2.4676	1.4246		1.4246	3.4581	3.9428	3.4581	2.1871	1.0936	2.1871
C6	1.4246	2.4676	2.8493	2.4676	1.4246		2.1871	3.4581	3.9428	3.4581	2.1871	1.0936
H7	1.0936	2.1871	3.4581	3.9428	3.4581	2.1871		2.5182	4.3616	5.0364	4.3616	2.5182
H8	2.1871	1.0936	2.1871	3.4581	3.9428	3.4581	2.5182		2.5182	4.3616	5.0364	4.3616
H9	3.4581	2.1871	1.0936	2.1871	3.4581	3.9428	4.3616	2.5182		2.5182	4.3616	5.0364
H10	3.9428	3.4581	2.1871	1.0936	2.1871	3.4581	5.0364	4.3616	2.5182		2.5182	4.3616
H11	3.4581	3.9428	3.4581	2.1871	1.0936	2.1871	4.3616	5.0364	4.3616	2.5182		2.5182
H12	2.1871	3.4581	3.9428	3.4581	2.1871	1.0936	2.5182	4.3616	5.0364	4.3616	2.5182

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: B3LYP/CEP-31G

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	-0.267
2	C	-0.267
3	C	-0.267
4	C	-0.267
5	C	-0.267
6	C	-0.267
7	H	0.267
8	H	0.267
9	H	0.267
10	H	0.267
11	H	0.267
12	H	0.267

<r²>	107.959
(<r²>)^1/2	10.390

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)