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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: PBEPBE/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 PBEPBE/6-31G*
 hartrees
Energy at 0K-2438.197202
Energy at 298.15K 
HF Energy-2438.197202
Nuclear repulsion energy81.895212
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 PBEPBE/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 3040 2997 23.24 147.36 0.12 0.21
2 A1 1441 1421 9.95 11.94 0.46 0.63
3 A1 885 872 3.55 24.03 0.26 0.41
4 B1 923 910 56.78 0.06 0.75 0.86
5 B2 3135 3090 5.28 108.39 0.75 0.86
6 B2 898 886 8.85 5.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5161.3 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 5087.5 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 PBEPBE/6-31G*
ABC
9.62578 0.41239 0.39545

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.393
Se2 0.000 0.000 0.362
H3 0.000 0.932 -1.974
H4 0.000 -0.932 -1.974

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75461.09871.0987
Se21.75462.51532.5153
H31.09872.51531.8642
H41.09872.51531.8642

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.961 Se2 C1 H4 121.961
H3 C1 H4 116.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.334      
2 Se -0.063      
3 H 0.199      
4 H 0.199      


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 -1.483 1.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.540 0.000 0.000
y 0.000 -25.626 0.000
z 0.000 0.000 -20.799
Traceless
 xyz
x -1.327 0.000 0.000
y 0.000 -2.956 0.000
z 0.000 0.000 4.283
Polar
3z2-r28.566
x2-y21.086
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.692 0.000 0.000
y 0.000 3.650 0.000
z 0.000 0.000 6.817


<r2> (average value of r2) Å2
<r2> 40.398
(<r2>)1/2 6.356