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All results from a given calculation for HCNO (fulminic acid)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
1 2 no CS 1A'

Conformer 1 (C*V)

Jump to S1C2
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-167.705805
Energy at 298.15K 
HF Energy-167.705805
Nuclear repulsion energy61.641589
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 HF/Def2TZVPP An error occurred on the server when processing the URL. Please contact the system administrator.

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