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All results from a given calculation for NH2 (Amino radical)

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-55.730924
Energy at 298.15K 
HF Energy-55.571052
Nuclear repulsion energy7.536591
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 CCSD/6-311G*
Rotational Constants (cm-1) from geometry optimized at CCSD/6-311G*
ABC
23.83125 12.77839 8.31816

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C2v

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