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All results from a given calculation for SiH3NH2 (Silane, amino)

using model chemistry: wB97X-D/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-347.293910
Energy at 298.15K 
HF Energy-347.293910
Nuclear repulsion energy64.921050
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 wB97X-D/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at wB97X-D/aug-cc-pVQZ
ABC
2.30436 0.42478 0.41015

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.574 0.000
N2 -0.017 1.145 0.000
H3 1.327 -1.215 0.000
H4 -0.726 -1.033 1.217
H5 -0.726 -1.033 -1.217
H6 0.240 1.653 -0.828
H7 0.240 1.653 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71891.48911.48131.48132.39012.3901
N21.71892.71572.59352.59351.00481.0048
H31.48912.71572.39382.39383.17693.1769
H41.48132.59352.39382.43403.51142.8813
H51.48132.59352.39382.43402.88133.5114
H62.39011.00483.17693.51142.88131.6550
H72.39011.00483.17692.88133.51141.6550

picture of Silane, amino state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 N2 H6 120.407 Si1 N2 H7 120.407
N2 Si1 H3 115.487 N2 Si1 H4 108.039
N2 Si1 H5 108.039 H3 Si1 H4 107.389
H3 Si1 H5 107.389 H4 Si1 H5 110.482
H6 N2 H7 110.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.804      
2 N -0.930      
3 H -0.168      
4 H -0.121      
5 H -0.121      
6 H 0.268      
7 H 0.268      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.684 1.055 0.000 1.257
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.848 1.809 0.000
y 1.809 -20.323 0.000
z 0.000 0.000 -20.539
Traceless
 xyz
x -3.417 1.809 0.000
y 1.809 1.870 0.000
z 0.000 0.000 1.547
Polar
3z2-r23.094
x2-y2-3.525
xy1.809
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 43.607
(<r2>)1/2 6.604