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	hartrees
Energy at 0K	-231.975351
Energy at 298.15K	-231.981624
HF Energy	-231.723685
Nuclear repulsion energy	203.264546

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	3239	3074	0.00	365.98	0.10	0.19
2	A_1g	1024	972	0.00	51.31	0.10	0.19
3	A_2g	1396	1325	0.00	0.00	0.75	0.86
4	A_2u	695	659	85.86	0.00	0.00	0.00
5	B_1u	3204	3041	0.00	0.00	0.00	0.00
6	B_1u	1024	972	0.00	0.00	0.00	0.00
7	B_2g	971	922	0.00	0.00	0.75	0.86
8	B_2g	676	642	0.00	0.00	0.75	0.86
9	B_2u	1382	1311	0.00	0.00	0.00	0.00
10	B_2u	1197	1136	0.00	0.00	0.00	0.00
11	E_1g	863	819	0.00	5.68	0.75	0.86
11	E_1g	863	819	0.00	5.68	0.75	0.86
12	E_1u	3229	3065	45.81	0.00	0.68	0.81
12	E_1u	3229	3065	45.81	0.00	0.00	0.00
13	E_1u	1539	1461	7.75	0.00	0.00	0.00
13	E_1u	1539	1461	7.75	0.00	0.00	0.00
14	E_1u	1076	1022	3.29	0.00	0.00	0.00
14	E_1u	1076	1022	3.29	0.00	0.00	0.00
15	E_2g	3213	3050	0.00	131.50	0.75	0.86
15	E_2g	3213	3050	0.00	131.50	0.75	0.86
16	E_2g	1665	1581	0.00	10.99	0.75	0.86
16	E_2g	1665	1581	0.00	10.99	0.75	0.86
17	E_2g	1219	1157	0.00	9.50	0.75	0.86
17	E_2g	1219	1157	0.00	9.50	0.75	0.86
18	E_2g	623	591	0.00	3.55	0.75	0.86
18	E_2g	623	591	0.00	3.54	0.75	0.86
19	E_2u	952	903	0.00	0.00	0.00	0.00
19	E_2u	952	903	0.00	0.00	0.00	0.00
20	E_2u	411	390	0.00	0.00	0.00	0.00
20	E_2u	411	390	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.482
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.482
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3963	2.4185	2.7926	2.4185	1.3963	1.0856	2.1550	3.4022	3.8782	3.4022	2.1550
C2	1.3963		1.3963	2.4185	2.7926	2.4185	2.1550	1.0856	2.1550	3.4022	3.8782	3.4022
C3	2.4185	1.3963		1.3963	2.4185	2.7926	3.4022	2.1550	1.0856	2.1550	3.4022	3.8782
C4	2.7926	2.4185	1.3963		1.3963	2.4185	3.8782	3.4022	2.1550	1.0856	2.1550	3.4022
C5	2.4185	2.7926	2.4185	1.3963		1.3963	3.4022	3.8782	3.4022	2.1550	1.0856	2.1550
C6	1.3963	2.4185	2.7926	2.4185	1.3963		2.1550	3.4022	3.8782	3.4022	2.1550	1.0856
H7	1.0856	2.1550	3.4022	3.8782	3.4022	2.1550		2.4819	4.2987	4.9638	4.2987	2.4819
H8	2.1550	1.0856	2.1550	3.4022	3.8782	3.4022	2.4819		2.4819	4.2987	4.9638	4.2987
H9	3.4022	2.1550	1.0856	2.1550	3.4022	3.8782	4.2987	2.4819		2.4819	4.2987	4.9638
H10	3.8782	3.4022	2.1550	1.0856	2.1550	3.4022	4.9638	4.2987	2.4819		2.4819	4.2987
H11	3.4022	3.8782	3.4022	2.1550	1.0856	2.1550	4.2987	4.9638	4.2987	2.4819		2.4819
H12	2.1550	3.4022	3.8782	3.4022	2.1550	1.0856	2.4819	4.2987	4.9638	4.2987	2.4819

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/6-31G*

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	-0.148
2	C	-0.148
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	128.348
(<r²>)^1/2	11.329

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)