return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-2436.834638
Energy at 298.15K 
HF Energy-2436.558967
Nuclear repulsion energy81.583190
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)/6-31G*
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 3130 3011        
2 A1 1504 1447        
3 A1 866 834        
4 B1 934 898        
5 B2 3230 3107        
6 B2 934 899        

Unscaled Zero Point Vibrational Energy (zpe) 5298.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5097.8 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)/6-31G*
ABC
9.71036 0.40864 0.39213

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.401
Se2 0.000 0.000 0.363
H3 0.000 0.928 -1.975
H4 0.000 -0.928 -1.975

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.76461.09121.0912
Se21.76462.51602.5160
H31.09122.51601.8561
H41.09122.51601.8561

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.739 Se2 C1 H4 121.739
H3 C1 H4 116.522
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability