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

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-347.218844
Energy at 298.15K 
HF Energy-347.218844
Nuclear repulsion energy63.869294
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 BLYP/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' 3475 3457 10.77 131.70 0.09 0.17
2 A' 2183 2171 95.81 194.78 0.08 0.15
3 A' 2121 2110 212.46 160.34 0.27 0.43
4 A' 1556 1548 40.68 2.09 0.44 0.61
5 A' 968 963 225.94 14.03 0.74 0.85
6 A' 905 900 89.82 13.90 0.71 0.83
7 A' 794 790 48.22 15.05 0.22 0.36
8 A' 676 672 43.97 16.19 0.53 0.69
9 A' 397 395 215.39 2.55 0.21 0.34
10 A" 3569 3550 20.62 60.44 0.75 0.86
11 A" 2192 2180 168.87 83.67 0.75 0.86
12 A" 963 958 54.56 19.08 0.75 0.86
13 A" 909 904 66.49 4.14 0.75 0.86
14 A" 615 611 23.66 3.43 0.75 0.86
15 A" 175 174 13.94 0.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10748.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 10691.0 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 BLYP/6-31+G**
ABC
2.25079 0.40926 0.39553

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.019 -0.587 0.000
N2 -0.019 1.169 0.000
H3 1.331 -1.250 0.000
H4 -0.739 -1.034 1.230
H5 -0.739 -1.034 -1.230
H6 0.273 1.674 -0.837
H7 0.273 1.674 0.837

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75581.50381.49341.49342.42812.4281
N21.75582.77012.62342.62341.02011.0201
H31.50382.77012.41702.41703.21973.2197
H41.49342.62342.41702.45943.55332.9170
H51.49342.62342.41702.45942.91703.5533
H62.42811.02013.21973.55332.91701.6739
H72.42811.02013.21972.91703.55331.6739

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 119.651 Si1 N2 H7 119.651
N2 Si1 H3 116.172 N2 Si1 H4 107.415
N2 Si1 H5 107.415 H3 Si1 H4 107.496
H3 Si1 H5 107.496 H4 Si1 H5 110.858
H6 N2 H7 110.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.585      
2 N -0.886      
3 H -0.103      
4 H -0.091      
5 H -0.091      
6 H 0.293      
7 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.841 0.802 0.000 1.162
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.530 2.210 0.000
y 2.210 -20.895 0.000
z 0.000 0.000 -20.888
Traceless
 xyz
x -3.639 2.210 0.000
y 2.210 1.814 0.000
z 0.000 0.000 1.825
Polar
3z2-r23.649
x2-y2-3.635
xy2.210
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.114 -0.229 0.000
y -0.229 5.650 0.000
z 0.000 0.000 4.867


<r2> (average value of r2) Å2
<r2> 44.939
(<r2>)1/2 6.704