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 SiH2D2 (silane-d2)

using model chemistry: B3LYP/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 B3LYP/3-21G*
 hartrees
Energy at 0K-290.431598
Energy at 298.15K-290.431748
HF Energy-290.431598
Nuclear repulsion energy21.268646
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/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 A1 2280 2194 62.41      
2 A1 1630 1568 33.39      
3 A1 951 915 61.30      
4 A1 684 658 43.69      
5 A2 848 816 0.00      
6 B1 1652 1590 70.40      
7 B1 863 830 119.41      
8 B2 2286 2199 121.60      
9 B2 745 716 90.15      

Unscaled Zero Point Vibrational Energy (zpe) 5969.9 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 5743.0 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/3-21G*
ABC
2.30426 1.89792 1.64088

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.212 0.857
H3 0.000 -1.212 0.857
H4 -1.212 0.000 -0.857
H5 1.212 0.000 -0.857

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48471.48471.48471.4847
H21.48472.42462.42462.4246
H31.48472.42462.42462.4246
H41.48472.42462.42462.4246
H51.48472.42462.42462.4246

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.213      
2 H -0.053      
3 H -0.053      
4 H -0.053      
5 H -0.053      


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 -16.560 0.000 0.000
y 0.000 -16.560 0.000
z 0.000 0.000 -16.560
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 3.202 0.000 0.000
y 0.000 3.202 0.000
z 0.000 0.000 3.202


<r2> (average value of r2) Å2
<r2> 19.161
(<r2>)1/2 4.377