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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)=FULL/cc-pVTZ-PP

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/cc-pVTZ-PP
 hartrees
Energy at 0K-411.352079
Energy at 298.15K 
HF Energy-410.878612
Nuclear repulsion energy59.920477
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/cc-pVTZ-PP
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 3139 3139        
2 A1 1475 1475        
3 A1 880 880        
4 B1 963 963        
5 B2 3215 3215        
6 B2 933 933        

Unscaled Zero Point Vibrational Energy (zpe) 5303.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5303.0 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/cc-pVTZ-PP
ABC
9.87722 0.41605 0.39923

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.389
Se2 0.000 0.000 0.360
H3 0.000 0.920 -1.955
H4 0.000 -0.920 -1.955

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74941.08011.0801
Se21.74942.49122.4912
H31.08012.49121.8404
H41.08012.49121.8404

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.576 Se2 C1 H4 121.576
H3 C1 H4 116.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability