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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-347.272085
Energy at 298.15K 
HF Energy-347.272085
Nuclear repulsion energy64.473497
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 B3LYP/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' 3579 3439 15.05 116.01 0.11 0.20
2 A' 2239 2151 90.53 151.93 0.06 0.12
3 A' 2181 2096 220.47 109.73 0.30 0.46
4 A' 1600 1537 39.24 6.15 0.74 0.85
5 A' 1014 975 240.83 17.59 0.74 0.85
6 A' 925 889 104.86 17.22 0.72 0.83
7 A' 836 803 26.95 11.36 0.36 0.53
8 A' 712 684 60.95 17.66 0.51 0.68
9 A' 425 408 226.42 2.62 0.17 0.30
10 A" 3675 3531 17.59 70.14 0.75 0.86
11 A" 2243 2156 179.79 67.91 0.75 0.86
12 A" 995 956 60.13 22.93 0.75 0.86
13 A" 935 898 72.10 3.76 0.75 0.86
14 A" 640 615 28.99 2.41 0.75 0.86
15 A" 190 183 13.19 1.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11094.4 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 10659.5 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 B3LYP/6-31G**
ABC
2.28339 0.41796 0.40406

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.020 -0.578 0.000
N2 -0.020 1.158 0.000
H3 1.314 -1.254 0.000
H4 -0.738 -1.032 1.219
H5 -0.738 -1.032 -1.219
H6 0.287 1.648 -0.830
H7 0.287 1.648 0.830

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73561.49571.48601.48602.39532.3953
N21.73562.75622.60702.60701.01171.0117
H31.49572.75622.39752.39753.18863.1886
H41.48602.60702.39752.43833.52582.8953
H51.48602.60702.39752.43832.89533.5258
H62.39531.01173.18863.52582.89531.6605
H72.39531.01173.18862.89533.52581.6605

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 118.984 Si1 N2 H7 118.984
N2 Si1 H3 116.877 N2 Si1 H4 107.789
N2 Si1 H5 107.789 H3 Si1 H4 107.037
H3 Si1 H5 107.037 H4 Si1 H5 110.252
H6 N2 H7 110.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.551      
2 N -0.729      
3 H -0.128      
4 H -0.106      
5 H -0.106      
6 H 0.259      
7 H 0.259      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.926 1.066 0.000 1.412
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.380 2.163 0.000
y 2.163 -19.931 0.000
z 0.000 0.000 -20.359
Traceless
 xyz
x -3.235 2.163 0.000
y 2.163 1.938 0.000
z 0.000 0.000 1.297
Polar
3z2-r22.593
x2-y2-3.449
xy2.163
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.841 -0.004 0.000
y -0.004 4.612 0.000
z 0.000 0.000 4.204


<r2> (average value of r2) Å2
<r2> 43.787
(<r2>)1/2 6.617