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

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-291.663075
Energy at 298.15K-291.663099
HF Energy-291.663075
Nuclear repulsion energy20.886925
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 A 2151 2121 143.57      
2 A 2133 2104 76.01      
3 A 1554 1533 79.59      
4 A 1524 1503 36.00      
5 A 881 869 34.73      
6 A 802 791 0.43      
7 A 776 766 76.21      
8 A 670 660 57.78      
9 A 626 618 32.61      

Unscaled Zero Point Vibrational Energy (zpe) 5558.9 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 5482.2 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
2.22229 1.83040 1.58251

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.000 -0.411 1.455
H3 0.000 -1.234 -0.873
H4 -1.234 0.823 -0.291
H5 1.234 0.823 -0.291

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.51191.51191.51191.5119
H21.51192.46892.46892.4689
H31.51192.46892.46892.4689
H41.51192.46892.46892.4689
H51.51192.46892.46892.4689

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 PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.256      
2 H -0.064      
3 H -0.064      
4 H -0.064      
5 H -0.064      


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 -16.694 0.000 0.000
y 0.000 -16.694 0.000
z 0.000 0.000 -16.694
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 3.525 0.000 0.000
y 0.000 3.525 -0.000
z 0.000 -0.000 3.525


<r2> (average value of r2) Å2
<r2> 19.570
(<r2>)1/2 4.424