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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-345.445629
Energy at 298.15K 
HF Energy-345.445629
Nuclear repulsion energy64.634836
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 B3PW91/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3539 3395 21.18      
2 A' 2252 2161 86.64      
3 A' 2210 2120 220.19      
4 A' 1647 1580 52.72      
5 A' 1040 998 274.94      
6 A' 918 881 85.42      
7 A' 886 850 50.15      
8 A' 736 706 48.05      
9 A' 475 456 300.62      
10 A" 3637 3490 26.06      
11 A" 2255 2164 174.79      
12 A" 1005 964 48.27      
13 A" 939 901 125.35      
14 A" 640 614 10.74      
15 A" 9i 8i 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 11085.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10635.3 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 B3PW91/3-21G*
ABC
2.31570 0.42177 0.40551

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.001 -0.574 0.000
N2 -0.001 1.143 0.000
H3 1.336 -1.251 0.000
H4 -0.716 -1.054 1.218
H5 -0.716 -1.054 -1.218
H6 0.056 1.697 -0.849
H7 0.056 1.697 0.849

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71691.49811.49181.49182.42502.4250
N21.71692.74142.61212.61211.01521.0152
H31.49812.74142.39412.39413.32353.3235
H41.49182.61212.39412.43553.52662.8814
H51.49182.61212.39412.43552.88143.5266
H62.42501.01523.32353.52662.88141.6977
H72.42501.01523.32352.88143.52661.6977

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 123.069 Si1 N2 H7 123.069
N2 Si1 H3 116.851 N2 Si1 H4 108.789
N2 Si1 H5 108.789 H3 Si1 H4 106.400
H3 Si1 H5 106.400 H4 Si1 H5 109.429
H6 N2 H7 113.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.512      
2 N -0.841      
3 H -0.114      
4 H -0.092      
5 H -0.092      
6 H 0.314      
7 H 0.314      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.229 1.751 0.000 1.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.726 0.746 0.000
y 0.746 -18.868 0.000
z 0.000 0.000 -20.293
Traceless
 xyz
x -4.145 0.746 0.000
y 0.746 3.141 0.000
z 0.000 0.000 1.004
Polar
3z2-r22.007
x2-y2-4.857
xy0.746
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.316 -0.031 0.000
y -0.031 4.259 0.000
z 0.000 0.000 3.876


<r2> (average value of r2) Å2
<r2> 43.619
(<r2>)1/2 6.604