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All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no CS cis 1A'

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-454.061581
Energy at 298.15K-454.065279
HF Energy-453.702807
Nuclear repulsion energy56.661220
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(T)=FULL/cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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