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: MP3/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-2439.286775
Energy at 298.15K 
HF Energy-2438.890132
Nuclear repulsion energy82.639997
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 MP3/cc-pV(T+d)Z
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 3167 3167 10.71      
2 A1 1492 1492 1.46      
3 A1 934 934 0.13      
4 B1 980 980 57.61      
5 B2 3268 3268 0.66      
6 B2 946 946 4.35      

Unscaled Zero Point Vibrational Energy (zpe) 5393.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5393.3 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 MP3/cc-pV(T+d)Z
ABC
9.88201 0.41959 0.40250

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.383
Se2 0.000 0.000 0.359
H3 0.000 0.920 -1.950
H4 0.000 -0.920 -1.950

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74121.08081.0808
Se21.74122.48512.4851
H31.08082.48511.8399
H41.08082.48511.8399

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.661 Se2 C1 H4 121.661
H3 C1 H4 116.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability