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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-2439.371941
Energy at 298.15K 
HF Energy-2438.891069
Nuclear repulsion energy82.759658
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=FULL/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3187 3187 13.49      
2 A1 1485 1485 1.66      
3 A1 919 919 1.56      
4 B1 987 987 50.93      
5 B2 3225 3225 0.13      
6 B2 923 923 3.80      

Unscaled Zero Point Vibrational Energy (zpe) 5363.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5363.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/daug-cc-pVTZ
ABC
9.97784 0.42057 0.40356

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.381
Se2 0.000 0.000 0.358
H3 0.000 0.916 -1.949
H4 0.000 -0.916 -1.949

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73901.07741.0774
Se21.73902.48202.4820
H31.07742.48201.8311
H41.07742.48201.8311

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.815 Se2 C1 H4 121.815
H3 C1 H4 116.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability