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

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-346.106756
Energy at 298.15K 
HF Energy-346.106756
Nuclear repulsion energy64.448750
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 SVWN/6-31+G**
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' 3535 3482 27.92 134.79 0.08 0.16
2 A' 2183 2150 82.06 201.27 0.08 0.15
3 A' 2129 2097 178.73 167.26 0.25 0.41
4 A' 1514 1492 57.68 1.97 0.54 0.70
5 A' 938 924 203.56 14.78 0.71 0.83
6 A' 873 860 82.05 14.39 0.58 0.73
7 A' 839 826 23.69 16.94 0.36 0.53
8 A' 669 659 37.73 14.37 0.58 0.73
9 A' 339 334 238.00 2.04 0.22 0.36
10 A" 3641 3587 47.92 55.54 0.75 0.86
11 A" 2195 2163 134.21 86.61 0.75 0.86
12 A" 936 922 28.99 21.98 0.75 0.86
13 A" 883 869 89.12 2.90 0.75 0.86
14 A" 598 590 14.94 2.88 0.75 0.86
15 A" 153 151 10.21 1.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10712.2 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 10552.6 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 SVWN/6-31+G**
ABC
2.25956 0.42038 0.40519

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.014 -0.577 0.000
N2 -0.014 1.148 0.000
H3 1.338 -1.242 0.000
H4 -0.735 -1.032 1.230
H5 -0.735 -1.032 -1.230
H6 0.211 1.673 -0.843
H7 0.211 1.673 0.843

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72511.50601.49641.49642.41332.4133
N21.72512.74542.60462.60461.01841.0184
H31.50602.74542.41902.41903.23643.2364
H41.49642.60462.41902.45983.53672.8914
H51.49642.60462.41902.45982.89143.5367
H62.41331.01843.23643.53672.89141.6864
H72.41331.01843.23642.89143.53671.6864

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 121.025 Si1 N2 H7 121.025
N2 Si1 H3 116.188 N2 Si1 H4 107.689
N2 Si1 H5 107.689 H3 Si1 H4 107.353
H3 Si1 H5 107.353 H4 Si1 H5 110.552
H6 N2 H7 111.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.424      
2 N -0.909      
3 H -0.066      
4 H -0.051      
5 H -0.051      
6 H 0.327      
7 H 0.327      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.670 1.043 0.000 1.240
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.496 1.835 0.000
y 1.835 -20.181 0.000
z 0.000 0.000 -20.545
Traceless
 xyz
x -4.133 1.835 0.000
y 1.835 2.340 0.000
z 0.000 0.000 1.793
Polar
3z2-r23.587
x2-y2-4.315
xy1.835
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.140 -0.210 0.000
y -0.210 5.586 0.000
z 0.000 0.000 4.912


<r2> (average value of r2) Å2
<r2> 44.145
(<r2>)1/2 6.644