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All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-316.818624
Energy at 298.15K 
HF Energy-315.453792
Nuclear repulsion energy212.520047
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)=FULL/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/Def2TZVPP
ABC
0.09507 0.09507 0.05007

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C3v

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