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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-2438.525667
Energy at 298.15K 
HF Energy-2438.525667
Nuclear repulsion energy82.360058
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 TPSSh/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 3120 2993 25.57 147.72 0.12 0.22
2 A1 1503 1442 11.46 10.21 0.47 0.64
3 A1 908 872 4.77 27.59 0.26 0.42
4 B1 970 931 56.72 0.00 0.75 0.86
5 B2 3215 3084 5.49 110.25 0.75 0.86
6 B2 926 888 7.72 4.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5320.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5104.5 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 TPSSh/6-31G*
ABC
9.79165 0.41688 0.39985

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.385
Se2 0.000 0.000 0.360
H3 0.000 0.924 -1.962
H4 0.000 -0.924 -1.962

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74541.08951.0895
Se21.74542.49952.4995
H31.08952.49951.8484
H41.08952.49951.8484

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.977 Se2 C1 H4 121.977
H3 C1 H4 116.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.335      
2 Se -0.075      
3 H 0.205      
4 H 0.205      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.616 1.616
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.689 0.000 0.000
y 0.000 3.605 0.000
z 0.000 0.000 6.822


<r2> (average value of r2) Å2
<r2> 40.078
(<r2>)1/2 6.331