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

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-290.301423
Energy at 298.15K-290.301487
HF Energy-290.301423
Nuclear repulsion energy20.987325
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 BLYP/3-21G
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 2157 2145 117.37      
2 A 2146 2134 61.37      
3 A 1560 1552 65.82      
4 A 1536 1527 30.64      
5 A 901 896 42.61      
6 A 816 812 0.44      
7 A 798 793 91.40      
8 A 689 685 69.09      
9 A 643 639 38.00      

Unscaled Zero Point Vibrational Energy (zpe) 5623.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5592.1 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 BLYP/3-21G
ABC
2.24371 1.84804 1.59776

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 -0.410 1.448
H3 0.000 -1.229 -0.869
H4 -1.229 0.819 -0.290
H5 1.229 0.819 -0.290

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.50461.50461.50461.5046
H21.50462.45712.45712.4571
H31.50462.45712.45712.4571
H41.50462.45712.45712.4571
H51.50462.45712.45712.4571

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 BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.325      
2 H -0.081      
3 H -0.081      
4 H -0.081      
5 H -0.081      


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 -16.945 0.000 0.000
y 0.000 -16.945 0.000
z 0.000 0.000 -16.945
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-r2-0.000
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 3.333 0.000 0.000
y 0.000 3.333 0.000
z 0.000 0.000 3.333


<r2> (average value of r2) Å2
<r2> 19.639
(<r2>)1/2 4.432