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

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-345.482610
Energy at 298.15K 
HF Energy-345.482610
Nuclear repulsion energy64.846852
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 B1B95/3-21G
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' 3556 3402 22.80 104.74 0.13 0.23
2 A' 2272 2174 83.46 148.89 0.03 0.07
3 A' 2234 2137 216.24 80.56 0.42 0.59
4 A' 1653 1581 54.25 8.05 0.71 0.83
5 A' 1044 999 276.35 18.81 0.71 0.83
6 A' 923 883 87.11 18.22 0.60 0.75
7 A' 890 852 51.20 13.08 0.60 0.75
8 A' 740 708 51.79 15.68 0.68 0.81
9 A' 490 469 298.72 1.26 0.31 0.47
10 A" 3656 3497 27.29 69.50 0.75 0.86
11 A" 2275 2176 171.02 62.80 0.75 0.86
12 A" 1012 968 45.33 27.76 0.75 0.86
13 A" 942 901 129.70 2.02 0.75 0.86
14 A" 642 614 10.40 2.51 0.75 0.86
15 A" 36 34 0.38 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11181.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10697.4 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 B1B95/3-21G
ABC
2.32926 0.42469 0.40828

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.001 -0.572 0.000
N2 -0.001 1.139 0.000
H3 1.332 -1.247 0.000
H4 -0.714 -1.049 1.214
H5 -0.714 -1.049 -1.214
H6 0.054 1.692 -0.847
H7 0.054 1.692 0.847

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71101.49311.48701.48702.41762.4176
N21.71102.73222.60222.60221.01261.0126
H31.49312.73222.38722.38723.31383.3138
H41.48702.60222.38722.42843.51432.8703
H51.48702.60222.38722.42842.87033.5143
H62.41761.01263.31383.51432.87031.6931
H72.41761.01263.31382.87033.51431.6931

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 123.092 Si1 N2 H7 123.092
N2 Si1 H3 116.854 N2 Si1 H4 108.712
N2 Si1 H5 108.712 H3 Si1 H4 106.458
H3 Si1 H5 106.458 H4 Si1 H5 109.475
H6 N2 H7 113.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.500      
2 N -0.839      
3 H -0.111      
4 H -0.088      
5 H -0.088      
6 H 0.313      
7 H 0.313      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.220 1.733 0.000 1.747
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.659 0.731 0.000
y 0.731 -18.816 0.000
z 0.000 0.000 -20.254
Traceless
 xyz
x -4.124 0.731 0.000
y 0.731 3.141 0.000
z 0.000 0.000 0.983
Polar
3z2-r21.966
x2-y2-4.843
xy0.731
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.296 -0.035 0.000
y -0.035 4.230 0.000
z 0.000 0.000 3.858


<r2> (average value of r2) Å2
<r2> 43.382
(<r2>)1/2 6.586