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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-347.234788
Energy at 298.15K 
HF Energy-347.234788
Nuclear repulsion energy63.820922
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/SDD
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' 3627 3487 14.33 107.95 0.14 0.24
2 A' 2181 2097 85.25 172.79 0.04 0.08
3 A' 2135 2052 186.00 110.41 0.32 0.48
4 A' 1642 1578 52.76 1.91 0.73 0.84
5 A' 992 953 243.90 28.25 0.74 0.85
6 A' 918 882 116.47 26.95 0.72 0.84
7 A' 828 796 41.51 10.99 0.39 0.56
8 A' 706 679 85.26 21.19 0.67 0.80
9 A' 515 495 379.70 0.80 0.02 0.03
10 A" 3746 3601 23.66 61.35 0.75 0.86
11 A" 2189 2105 143.24 68.39 0.75 0.86
12 A" 990 952 32.85 36.21 0.75 0.86
13 A" 956 919 124.23 2.29 0.75 0.86
14 A" 631 606 17.16 4.41 0.75 0.86
15 A" 25 24 1.05 3.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11040.0 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 10612.8 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/SDD
ABC
2.29287 0.40688 0.39187

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 -0.589 0.000
N2 0.000 1.167 0.000
H3 1.362 -1.221 0.000
H4 -0.708 -1.069 1.225
H5 -0.708 -1.069 -1.225
H6 0.025 1.720 -0.846
H7 0.025 1.720 0.846

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75601.50141.49451.49452.46002.4600
N21.75602.74922.64612.64611.01171.0117
H31.50142.74922.41072.41073.34063.3406
H41.49452.64612.41072.45033.55102.9089
H51.49452.64612.41072.45032.90893.5510
H62.46001.01173.34063.55102.90891.6929
H72.46001.01173.34062.90893.55101.6929

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 123.177 Si1 N2 H7 123.177
N2 Si1 H3 114.903 N2 Si1 H4 108.723
N2 Si1 H5 108.723 H3 Si1 H4 107.156
H3 Si1 H5 107.156 H4 Si1 H5 110.129
H6 N2 H7 113.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.759      
2 N -1.054      
3 H -0.126      
4 H -0.113      
5 H -0.113      
6 H 0.324      
7 H 0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.057 0.916 0.000 0.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.586 0.517 0.000
y 0.517 -19.804 0.000
z 0.000 0.000 -20.626
Traceless
 xyz
x -4.371 0.517 0.000
y 0.517 2.801 0.000
z 0.000 0.000 1.569
Polar
3z2-r23.139
x2-y2-4.781
xy0.517
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.652 -0.122 0.000
y -0.122 4.561 0.000
z 0.000 0.000 4.216


<r2> (average value of r2) Å2
<r2> 44.918
(<r2>)1/2 6.702