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All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-6.233013
Energy at 298.15K-6.233107
HF Energy-6.233013
Nuclear repulsion energy6.908901
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 B3LYP/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2166 2110 80.01      
2 A 1547 1508 39.37      
3 A 907 884 54.02      
4 A 816 795 0.00      
5 A 650 633 42.84      
6 B 2181 2125 152.96      
7 B 1576 1536 86.18      
8 B 815 794 110.24      
9 B 702 684 83.16      

Unscaled Zero Point Vibrational Energy (zpe) 5679.2 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 5534.4 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 B3LYP/CEP-121G
ABC
2.23691 1.84244 1.59292

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.230 0.870
H3 0.000 -1.230 0.870
H4 -1.230 0.000 -0.870
H5 1.230 0.000 -0.870

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.50691.50691.50691.5069
H21.50692.46082.46082.4608
H31.50692.46082.46082.4608
H41.50692.46082.46082.4608
H51.50692.46082.46082.4608

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.349      
2 H -0.087      
3 H -0.087      
4 H -0.087      
5 H -0.087      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.626 0.000 0.000
y 0.000 -15.626 0.000
z 0.000 0.000 -15.626
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.724 0.000 0.000
y 0.000 3.724 0.000
z 0.000 0.000 3.724


<r2> (average value of r2) Å2
<r2> 18.843
(<r2>)1/2 4.341