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	hartrees
Energy at 0K	-230.855259
Energy at 298.15K	-230.861718
HF Energy	-230.855259
Nuclear repulsion energy	203.937088

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	3112	0.00	317.20	0.10	0.18
2	A_1g	1030	986	0.00	50.80	0.11	0.21
3	A_2g	1434	1372	0.00	0.00	0.75	0.86
4	A_2u	706	676	137.10	0.00	0.00	0.00
5	B_1u	3213	3074	0.00	0.00	0.00	0.00
6	B_1u	1062	1016	0.00	0.00	0.00	0.00
7	B_2g	1063	1017	0.00	0.00	0.75	0.86
8	B_2g	758	725	0.00	0.00	0.75	0.86
9	B_2u	1343	1285	0.00	0.00	0.00	0.00
10	B_2u	1230	1177	0.00	0.00	0.00	0.00
11	E_1g	890	851	0.00	5.93	0.75	0.86
11	E_1g	890	851	0.00	5.91	0.75	0.86
12	E_1u	3239	3099	26.53	0.00	0.00	0.00
12	E_1u	3239	3099	26.60	0.00	0.00	0.00
13	E_1u	1547	1480	13.48	0.00	0.00	0.00
13	E_1u	1547	1480	13.41	0.00	0.00	0.00
14	E_1u	1082	1035	4.71	0.00	0.00	0.00
14	E_1u	1082	1035	4.75	0.00	0.00	0.00
15	E_2g	3223	3083	0.00	117.21	0.75	0.86
15	E_2g	3223	3083	0.00	117.19	0.75	0.86
16	E_2g	1653	1581	0.00	11.54	0.75	0.86
16	E_2g	1653	1581	0.00	11.54	0.75	0.86
17	E_2g	1243	1190	0.00	8.16	0.75	0.86
17	E_2g	1243	1190	0.00	8.16	0.75	0.86
18	E_2g	643	615	0.00	3.52	0.75	0.86
18	E_2g	643	615	0.00	3.52	0.75	0.86
19	E_2u	1023	979	0.00	0.00	0.00	0.00
19	E_2u	1023	979	0.00	0.00	0.00	0.00
20	E_2u	420	402	0.00	0.00	0.00	0.00
20	E_2u	420	402	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.392
C5	-1.205	-0.696
C6	-1.205	0.696
H7	0.000	2.474
H8	2.142	1.237
H9	2.142	-1.237
H10	0.000	-2.474
H11	-2.142	-1.237
H12	-2.142	1.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3917	2.4105	2.7834	2.4105	1.3917	1.0820	2.1479	3.3910	3.8654	3.3910	2.1479
C2	1.3917		1.3917	2.4105	2.7834	2.4105	2.1479	1.0820	2.1479	3.3910	3.8654	3.3910
C3	2.4105	1.3917		1.3917	2.4105	2.7834	3.3910	2.1479	1.0820	2.1479	3.3910	3.8654
C4	2.7834	2.4105	1.3917		1.3917	2.4105	3.8654	3.3910	2.1479	1.0820	2.1479	3.3910
C5	2.4105	2.7834	2.4105	1.3917		1.3917	3.3910	3.8654	3.3910	2.1479	1.0820	2.1479
C6	1.3917	2.4105	2.7834	2.4105	1.3917		2.1479	3.3910	3.8654	3.3910	2.1479	1.0820
H7	1.0820	2.1479	3.3910	3.8654	3.3910	2.1479		2.4737	4.2846	4.9475	4.2846	2.4737
H8	2.1479	1.0820	2.1479	3.3910	3.8654	3.3910	2.4737		2.4737	4.2846	4.9475	4.2846
H9	3.3910	2.1479	1.0820	2.1479	3.3910	3.8654	4.2846	2.4737		2.4737	4.2846	4.9475
H10	3.8654	3.3910	2.1479	1.0820	2.1479	3.3910	4.9475	4.2846	2.4737		2.4737	4.2846
H11	3.3910	3.8654	3.3910	2.1479	1.0820	2.1479	4.2846	4.9475	4.2846	2.4737		2.4737
H12	2.1479	3.3910	3.8654	3.3910	2.1479	1.0820	2.4737	4.2846	4.9475	4.2846	2.4737

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: B1B95/3-21G

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	-0.214
2	C	-0.214
3	C	-0.214
4	C	-0.214
5	C	-0.214
6	C	-0.214
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214

<r²>	127.581
(<r²>)^1/2	11.295

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)