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: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-291.859692
Energy at 298.15K-291.859789
HF Energy-291.859692
Nuclear repulsion energy21.151480
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 B97D3/6-31G*
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 2204 2161 83.57      
2 A1 1576 1545 43.46      
3 A1 921 903 56.25      
4 A1 662 649 40.39      
5 A2 821 805 0.00      
6 B1 1598 1567 92.45      
7 B1 834 818 109.45      
8 B2 2211 2168 162.12      
9 B2 720 706 82.96      

Unscaled Zero Point Vibrational Energy (zpe) 5773.8 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5660.6 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 B97D3/6-31G*
ABC
2.27895 1.87707 1.62285

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 1.219 0.862
H3 0.000 -1.219 0.862
H4 -1.219 0.000 -0.862
H5 1.219 0.000 -0.862

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.49301.49301.49301.4930
H21.49302.43802.43802.4380
H31.49302.43802.43802.4380
H41.49302.43802.43802.4380
H51.49302.43802.43802.4380

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 B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.206      
2 H -0.051      
3 H -0.051      
4 H -0.051      
5 H -0.051      


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 -16.343 0.000 0.000
y 0.000 -16.343 0.000
z 0.000 0.000 -16.343
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 3.406 0.000 0.000
y 0.000 3.406 0.000
z 0.000 0.000 3.408


<r2> (average value of r2) Å2
<r2> 19.123
(<r2>)1/2 4.373