Theoretical spectral database of polycyclic aromatic hydrocarbons

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C60H2 (3) (C60H2)

Molecular Formula	C60H2
Mass	722.015650 u.
InChIKey	TUYISFDQPLCFIA-CUODSJINSA-N
InChI	1S/C60H2/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59/h1,5H/t1-,5+
Related Molecules

Electronic States :

Task: OPTIMIZE C60H2/0 DFT+D/B3LYP/6-31G**/AUTO

Energy
(eV)
-2287.420721

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-31G**

Rotational Constants
(cm-1)

a
0.002778 b
0.002772 c
0.002724

Dipole Moments
(Debye)

mu_x
-2.663800 mu_y
0.000000 mu_z
-0.018600

Task: FREQUENCIES C60H2/0 DFT+D/B3LYP/6-31G**/AUTO