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

using model chemistry: HF/6-311G**

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/6-311G**
 hartrees
Energy at 0K-346.332866
Energy at 298.15K 
HF Energy-346.332866
Nuclear repulsion energy65.089049
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/6-311G**
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' 3798 3450 28.52 97.02 0.14 0.25
2 A' 2341 2127 87.89 223.89 0.04 0.07
3 A' 2287 2078 254.18 103.80 0.48 0.65
4 A' 1727 1569 61.34 2.83 0.72 0.84
5 A' 1093 993 330.16 17.06 0.75 0.86
6 A' 1016 923 155.37 21.79 0.75 0.85
7 A' 890 809 58.77 7.66 0.33 0.50
8 A' 772 701 87.12 17.11 0.65 0.79
9 A' 363 330 248.15 1.16 0.18 0.31
10 A" 3888 3532 30.32 61.86 0.75 0.86
11 A" 2328 2115 211.31 79.62 0.75 0.86
12 A" 1077 979 115.89 23.08 0.75 0.86
13 A" 987 897 96.96 5.11 0.75 0.86
14 A" 673 612 30.54 3.63 0.75 0.86
15 A" 157 143 7.34 1.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11697.7 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 10627.4 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 HF/6-311G**
ABC
2.33695 0.42570 0.41076

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.013 -0.574 0.000
N2 -0.013 1.142 0.000
H3 1.327 -1.210 0.000
H4 -0.718 -1.039 1.213
H5 -0.718 -1.039 -1.213
H6 0.192 1.664 -0.822
H7 0.192 1.664 0.822

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71571.48391.47781.47782.39302.3930
N21.71572.70732.59322.59320.99540.9954
H31.48392.70732.38402.38403.19773.1977
H41.47782.59322.38402.42553.50392.8791
H51.47782.59322.38402.42552.87913.5039
H62.39300.99543.19773.50392.87911.6443
H72.39300.99543.19772.87913.50391.6443

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 121.641 Si1 N2 H7 121.641
N2 Si1 H3 115.395 N2 Si1 H4 108.355
N2 Si1 H5 108.355 H3 Si1 H4 107.204
H3 Si1 H5 107.204 H4 Si1 H5 110.293
H6 N2 H7 111.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.009      
2 N -0.833      
3 H -0.230      
4 H -0.212      
5 H -0.212      
6 H 0.239      
7 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.659 1.098 0.000 1.280
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.099 1.692 0.000
y 1.692 -20.227 0.000
z 0.000 0.000 -20.735
Traceless
 xyz
x -3.618 1.692 0.000
y 1.692 2.190 0.000
z 0.000 0.000 1.428
Polar
3z2-r22.857
x2-y2-3.872
xy1.692
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.104 -0.084 0.000
y -0.084 4.315 0.000
z 0.000 0.000 4.403


<r2> (average value of r2) Å2
<r2> 43.609
(<r2>)1/2 6.604