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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-2439.318015
Energy at 298.15K 
HF Energy-2438.838613
Nuclear repulsion energy81.609953
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/TZVP
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 3123 2986        
2 A1 1490 1425        
3 A1 851 814        
4 B1 936 895        
5 B2 3228 3086        
6 B2 944 903        

Unscaled Zero Point Vibrational Energy (zpe) 5286.1 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5053.5 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/TZVP
ABC
9.78559 0.40863 0.39225

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.402
Se2 0.000 0.000 0.363
H3 0.000 0.924 -1.971
H4 0.000 -0.924 -1.971

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.76551.08571.0857
Se21.76552.51122.5112
H31.08572.51121.8490
H41.08572.51121.8490

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.626 Se2 C1 H4 121.626
H3 C1 H4 116.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability