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

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-347.044091
Energy at 298.15K 
HF Energy-347.044091
Nuclear repulsion energy64.497148
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 PBE1PBE/6-31G*
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' 3600 3422 18.83 110.02 0.12 0.21
2 A' 2263 2150 96.96 151.68 0.07 0.13
3 A' 2204 2095 229.05 115.14 0.28 0.44
4 A' 1634 1552 46.55 5.56 0.75 0.85
5 A' 1001 952 239.08 18.84 0.74 0.85
6 A' 916 871 106.86 18.43 0.71 0.83
7 A' 843 801 18.41 11.82 0.41 0.58
8 A' 708 673 73.57 18.00 0.50 0.67
9 A' 453 431 238.61 2.55 0.17 0.29
10 A" 3697 3514 22.85 68.28 0.75 0.86
11 A" 2269 2156 188.83 69.02 0.75 0.86
12 A" 985 936 61.23 24.45 0.75 0.86
13 A" 944 898 68.64 4.04 0.75 0.86
14 A" 636 604 33.57 2.72 0.75 0.86
15 A" 195 185 16.26 0.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11175.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 10619.7 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 PBE1PBE/6-31G*
ABC
2.27149 0.41893 0.40519

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.576 0.000
N2 -0.021 1.158 0.000
H3 1.315 -1.256 0.000
H4 -0.741 -1.029 1.222
H5 -0.741 -1.029 -1.222
H6 0.303 1.639 -0.829
H7 0.303 1.639 0.829

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73371.49901.48891.48892.38692.3869
N21.73372.75852.60662.60661.01161.0116
H31.49902.75852.40272.40273.17623.1762
H41.48892.60662.40272.44333.52332.8920
H51.48892.60662.40272.44332.89203.5233
H62.38691.01163.17623.52332.89201.6578
H72.38691.01163.17622.89203.52331.6578

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 118.390 Si1 N2 H7 118.390
N2 Si1 H3 116.959 N2 Si1 H4 107.723
N2 Si1 H5 107.723 H3 Si1 H4 107.056
H3 Si1 H5 107.056 H4 Si1 H5 110.264
H6 N2 H7 110.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.468      
2 N -0.909      
3 H -0.100      
4 H -0.076      
5 H -0.076      
6 H 0.347      
7 H 0.347      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.017 1.073 0.000 1.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.406 2.360 0.000
y 2.360 -19.941 0.000
z 0.000 0.000 -20.287
Traceless
 xyz
x -3.292 2.360 0.000
y 2.360 1.905 0.000
z 0.000 0.000 1.387
Polar
3z2-r22.775
x2-y2-3.465
xy2.360
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.819 -0.028 0.000
y -0.028 4.507 0.000
z 0.000 0.000 4.150


<r2> (average value of r2) Å2
<r2> 43.723
(<r2>)1/2 6.612