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: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-2439.402866
Energy at 298.15K 
HF Energy-2438.846395
Nuclear repulsion energy81.966552
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 QCISD(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3117 3117        
2 A1 1477 1477        
3 A1 873 873        
4 B1 954 954        
5 B2 3218 3218        
6 B2 940 940        

Unscaled Zero Point Vibrational Energy (zpe) 5289.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5289.5 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 QCISD(T)=FULL/Def2TZVPP
ABC
9.83200 0.41234 0.39574

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.396
Se2 0.000 0.000 0.362
H3 0.000 0.922 -1.962
H4 0.000 -0.922 -1.962

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75771.08201.0820
Se21.75772.49982.4998
H31.08202.49981.8446
H41.08202.49981.8446

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.526 Se2 C1 H4 121.526
H3 C1 H4 116.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability