Theoretical spectral database of polycyclic aromatic hydrocarbons

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Circumovalene- (C66H20-)

Molecular Formula	C66H20-
Mass	812.156501 u.
InChIKey	SHVYDJWLTUKQJM-UHFFFAOYSA-N
InChI	1S/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C66H20-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-2528.166525

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.001735 b
0.001244 c
0.000724

Task: FREQUENCIES C66H20-/-1 DFT+D/B3LYP/D95V**