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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-345.351744
Energy at 298.15K 
HF Energy-345.351744
Nuclear repulsion energy63.845662
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' 3567 3428 20.87      
2 A' 2173 2089 93.69      
3 A' 2132 2050 236.41      
4 A' 1649 1585 41.19      
5 A' 1014 975 259.60      
6 A' 891 856 70.55      
7 A' 861 827 51.97      
8 A' 721 693 58.85      
9 A' 465 446 336.23      
10 A" 3675 3532 24.46      
11 A" 2180 2096 175.39      
12 A" 988 950 18.03      
13 A" 944 908 140.02      
14 A" 643 618 20.58      
15 A" 71i 68i 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 10915.9 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10492.4 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
2.28768 0.40823 0.39330

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 0.000 -0.584 0.000
N2 0.000 1.165 0.000
H3 1.347 -1.266 0.000
H4 -0.728 -1.068 1.222
H5 -0.728 -1.068 -1.222
H6 0.051 1.713 -0.850
H7 0.051 1.713 0.850

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74951.50911.50261.50262.45052.4505
N21.74952.77882.64802.64801.01301.0130
H31.50912.77882.41582.41583.35813.3581
H41.50262.64802.41582.44423.55522.9124
H51.50262.64802.41582.44422.91243.5552
H62.45051.01303.35813.55522.91241.7009
H72.45051.01303.35812.91243.55521.7009

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 122.758 Si1 N2 H7 122.758
N2 Si1 H3 116.838 N2 Si1 H4 108.794
N2 Si1 H5 108.794 H3 Si1 H4 106.669
H3 Si1 H5 106.669 H4 Si1 H5 108.844
H6 N2 H7 114.171
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 0.745      
2 N -0.940      
3 H -0.164      
4 H -0.136      
5 H -0.136      
6 H 0.316      
7 H 0.316      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.208 1.429 0.000 1.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.282 0.757 0.000
y 0.757 -19.530 0.000
z 0.000 0.000 -20.702
Traceless
 xyz
x -4.166 0.757 0.000
y 0.757 2.963 0.000
z 0.000 0.000 1.204
Polar
3z2-r22.408
x2-y2-4.753
xy0.757
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.412 -0.073 0.000
y -0.073 4.390 0.000
z 0.000 0.000 3.938


<r2> (average value of r2) Å2
<r2> 44.782
(<r2>)1/2 6.692