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All results from a given calculation for HCCl (Chloromethylene)

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
2 1 yes CS 3A"

State 1 (1A')

Jump to S2C1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-498.738072
Energy at 298.15K-498.737909
HF Energy-498.738072
Nuclear repulsion energy37.900934
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 BLYP/6-31G(2df,p) An error occurred on the server when processing the URL. Please contact the system administrator.

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