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

using model chemistry: M06-2X/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/Def2TZVPP
 hartrees
Energy at 0K-347.249418
Energy at 298.15K 
HF Energy-347.249418
Nuclear repulsion energy64.970811
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 M06-2X/Def2TZVPP
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' 3610 3610 29.51 111.98 0.09 0.17
2 A' 2286 2286 70.84 217.46 0.04 0.08
3 A' 2244 2244 172.68 114.54 0.31 0.47
4 A' 1582 1582 45.85 2.51 0.73 0.85
5 A' 1005 1005 213.60 5.67 0.73 0.84
6 A' 946 946 96.78 9.37 0.74 0.85
7 A' 862 862 46.95 10.28 0.24 0.39
8 A' 719 719 53.40 8.86 0.62 0.76
9 A' 361 361 192.20 1.19 0.01 0.02
10 A" 3701 3701 35.10 54.66 0.75 0.86
11 A" 2288 2288 140.41 64.49 0.75 0.86
12 A" 1001 1001 58.21 11.65 0.75 0.86
13 A" 911 911 67.16 2.52 0.75 0.86
14 A" 628 628 19.48 1.31 0.75 0.86
15 A" 155 155 9.10 0.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11149.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11149.0 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 M06-2X/Def2TZVPP
ABC
2.31587 0.42513 0.41042

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.575 0.000
N2 -0.017 1.144 0.000
H3 1.322 -1.212 0.000
H4 -0.724 -1.029 1.213
H5 -0.724 -1.029 -1.213
H6 0.239 1.656 -0.828
H7 0.239 1.656 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71881.48281.47591.47592.39332.3933
N21.71882.70992.58712.58711.00691.0069
H31.48282.70992.38592.38593.17573.1757
H41.47592.58712.38592.42643.50772.8781
H51.47592.58712.38592.42642.87813.5077
H62.39331.00693.17573.50772.87811.6569
H72.39331.00693.17572.87813.50771.6569

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 120.558 Si1 N2 H7 120.558
N2 Si1 H3 115.460 N2 Si1 H4 107.914
N2 Si1 H5 107.914 H3 Si1 H4 107.491
H3 Si1 H5 107.491 H4 Si1 H5 110.564
H6 N2 H7 110.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.374      
2 N -0.479      
3 H -0.087      
4 H -0.065      
5 H -0.065      
6 H 0.161      
7 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.694 1.018 0.000 1.232
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.833 1.807 0.000
y 1.807 -20.245 0.000
z 0.000 0.000 -20.568
Traceless
 xyz
x -3.426 1.807 0.000
y 1.807 1.955 0.000
z 0.000 0.000 1.471
Polar
3z2-r22.942
x2-y2-3.587
xy1.807
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.887 -0.069 0.000
y -0.069 5.445 0.000
z 0.000 0.000 5.062


<r2> (average value of r2) Å2
<r2> 43.548
(<r2>)1/2 6.599