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All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: HF_cp_opt/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF_cp_opt/aug-cc-pVTZ
 hartrees
Energy at 0K-189.982421
Energy at 298.15K 
Nuclear repulsion energy 
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_cp_opt/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at HF_cp_opt/aug-cc-pVTZ
ABC
1.42430 0.14915 0.13501

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF_cp_opt/aug-cc-pVTZ

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability