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

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-16.353976
Energy at 298.15K 
HF Energy-16.353976
Nuclear repulsion energy22.392441
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 HF/CEP-121G*
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' 3765 3401 14.12 105.63 0.14 0.24
2 A' 2325 2100 103.07 204.50 0.07 0.13
3 A' 2277 2057 259.07 133.84 0.34 0.51
4 A' 1766 1595 58.36 3.09 0.63 0.78
5 A' 1059 957 285.78 16.26 0.75 0.86
6 A' 1005 908 141.07 18.55 0.74 0.85
7 A' 858 775 54.70 8.17 0.30 0.46
8 A' 762 688 110.34 16.08 0.57 0.73
9 A' 469 424 245.63 1.48 0.26 0.41
10 A" 3857 3485 15.82 67.29 0.75 0.86
11 A" 2328 2103 225.84 85.07 0.75 0.86
12 A" 1055 953 123.31 18.95 0.75 0.86
13 A" 1005 908 52.65 6.51 0.75 0.86
14 A" 667 602 40.78 3.50 0.75 0.86
15 A" 190 172 18.65 0.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11693.2 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 10563.7 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 HF/CEP-121G*
ABC
2.27412 0.41849 0.40501

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.022 -0.579 0.000
N2 -0.022 1.159 0.000
H3 1.333 -1.214 0.000
H4 -0.732 -1.037 1.224
H5 -0.732 -1.037 -1.224
H6 0.292 1.639 -0.820
H7 0.292 1.639 0.820

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73711.49591.48801.48802.38482.3848
N21.73712.73182.61212.61211.00061.0006
H31.49592.73182.40722.40723.14543.1454
H41.48802.61212.40722.44863.51932.8931
H51.48802.61212.40722.44862.89313.5193
H62.38481.00063.14543.51932.89311.6400
H72.38481.00063.14542.89313.51931.6400

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 118.679 Si1 N2 H7 118.679
N2 Si1 H3 115.136 N2 Si1 H4 107.929
N2 Si1 H5 107.929 H3 Si1 H4 107.561
H3 Si1 H5 107.561 H4 Si1 H5 110.734
H6 N2 H7 110.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.537      
2 N -0.911      
3 H -0.124      
4 H -0.101      
5 H -0.101      
6 H 0.350      
7 H 0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.002 0.895 0.000 1.344
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.724 2.414 0.000
y 2.414 -19.488 0.000
z 0.000 0.000 -19.362
Traceless
 xyz
x -3.299 2.414 0.000
y 2.414 1.555 0.000
z 0.000 0.000 1.744
Polar
3z2-r23.489
x2-y2-3.236
xy2.414
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.150 -0.083 0.000
y -0.083 4.357 0.000
z 0.000 0.000 4.347


<r2> (average value of r2) Å2
<r2> 37.229
(<r2>)1/2 6.102