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

using model chemistry: PBEPBE/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 PBEPBE/3-21G
 hartrees
Energy at 0K-345.164474
Energy at 298.15K 
HF Energy-345.164474
Nuclear repulsion energy63.431957
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 PBEPBE/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' 3464 3433 17.56 118.85 0.13 0.22
2 A' 2116 2097 88.97 161.82 0.05 0.09
3 A' 2065 2046 224.19 121.99 0.32 0.49
4 A' 1602 1588 33.47 8.10 0.71 0.83
5 A' 983 975 223.89 28.14 0.74 0.85
6 A' 864 856 36.73 19.64 0.45 0.62
7 A' 826 819 53.92 21.71 0.75 0.85
8 A' 696 690 36.22 21.85 0.68 0.81
9 A' 408 404 317.89 1.65 0.03 0.06
10 A" 3572 3540 18.86 72.97 0.75 0.86
11 A" 2129 2109 154.91 75.20 0.75 0.86
12 A" 958 949 7.54 40.58 0.75 0.86
13 A" 915 907 124.53 2.56 0.75 0.86
14 A" 631 625 19.18 3.73 0.75 0.86
15 A" 33i 33i 1.05 1.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10598.8 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10502.3 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 PBEPBE/3-21G
ABC
2.25316 0.40355 0.38863

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.001 -0.587 0.000
N2 -0.001 1.172 0.000
H3 1.349 -1.291 0.000
H4 -0.737 -1.069 1.232
H5 -0.737 -1.069 -1.232
H6 0.077 1.721 -0.858
H7 0.077 1.721 0.858

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75911.52241.51351.51352.46402.4640
N21.75912.80842.66092.66091.02171.0217
H31.52242.80842.43232.43233.38023.3802
H41.51352.66092.43232.46413.57992.9306
H51.51352.66092.43232.46412.93063.5799
H62.46401.02173.38023.57992.93061.7156
H72.46401.02173.38022.93063.57991.7156

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 122.532 Si1 N2 H7 122.532
N2 Si1 H3 117.519 N2 Si1 H4 108.563
N2 Si1 H5 108.563 H3 Si1 H4 106.483
H3 Si1 H5 106.483 H4 Si1 H5 108.986
H6 N2 H7 114.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.606      
2 N -0.871      
3 H -0.135      
4 H -0.104      
5 H -0.104      
6 H 0.304      
7 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.292 1.512 0.000 1.540
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.348 0.971 0.000
y 0.971 -19.495 0.000
z 0.000 0.000 -20.758
Traceless
 xyz
x -4.222 0.971 0.000
y 0.971 3.058 0.000
z 0.000 0.000 1.164
Polar
3z2-r22.328
x2-y2-4.853
xy0.971
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.533 -0.080 0.000
y -0.080 4.669 0.000
z 0.000 0.000 4.059


<r2> (average value of r2) Å2
<r2> 45.192
(<r2>)1/2 6.723