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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)=FULL/aug-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(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-2439.389429
Energy at 298.15K 
HF Energy-2438.890754
Nuclear repulsion energy82.274234
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(T)=FULL/aug-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 3154 3039        
2 A1 1464 1411        
3 A1 886 853        
4 B1 945 911        
5 B2 3198 3082        
6 B2 912 879        

Unscaled Zero Point Vibrational Energy (zpe) 5278.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5087.2 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(T)=FULL/aug-cc-pVTZ
ABC
9.92148 0.41542 0.39872

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.390
Se2 0.000 0.000 0.360
H3 0.000 0.918 -1.958
H4 0.000 -0.918 -1.958

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75031.07991.0799
Se21.75032.49392.4939
H31.07992.49391.8363
H41.07992.49391.8363

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.766 Se2 C1 H4 121.766
H3 C1 H4 116.468
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability