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All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: PBE1PBE/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-491.406676
Energy at 298.15K-491.407445
HF Energy-491.406676
Nuclear repulsion energy79.530378
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 PBE1PBE/aug-cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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