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

using model chemistry: B3LYP/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 B3LYP/6-311G**
 hartrees
Energy at 0K-347.315594
Energy at 298.15K 
HF Energy-347.315594
Nuclear repulsion energy64.586517
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/6-311G**
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' 3582 3463 19.04 114.43 0.13 0.23
2 A' 2231 2157 80.29 210.34 0.06 0.11
3 A' 2175 2103 208.10 141.63 0.32 0.49
4 A' 1597 1544 44.55 3.66 0.74 0.85
5 A' 1012 979 257.28 17.96 0.75 0.85
6 A' 924 894 105.58 22.62 0.73 0.84
7 A' 842 815 35.17 10.94 0.36 0.53
8 A' 711 687 54.52 22.04 0.60 0.75
9 A' 371 358 219.93 1.56 0.07 0.14
10 A" 3670 3548 20.57 68.48 0.75 0.86
11 A" 2233 2159 158.94 85.96 0.75 0.86
12 A" 993 960 63.58 27.10 0.75 0.86
13 A" 927 897 85.52 3.94 0.75 0.86
14 A" 639 618 27.90 3.60 0.75 0.86
15 A" 163 157 7.66 1.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11034.8 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 10668.5 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/6-311G**
ABC
2.30157 0.41943 0.40487

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.015 -0.577 0.000
N2 -0.015 1.152 0.000
H3 1.320 -1.248 0.000
H4 -0.732 -1.033 1.218
H5 -0.732 -1.033 -1.218
H6 0.231 1.668 -0.832
H7 0.231 1.668 0.832

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72941.49381.48531.48532.40692.4069
N21.72942.74612.60272.60271.00911.0091
H31.49382.74612.39602.39603.22133.2213
H41.48532.60272.39602.43643.52502.8938
H51.48532.60272.39602.43642.89383.5250
H62.40691.00913.22133.52502.89381.6632
H72.40691.00913.22132.89383.52501.6632

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 120.738 Si1 N2 H7 120.738
N2 Si1 H3 116.665 N2 Si1 H4 107.878
N2 Si1 H5 107.878 H3 Si1 H4 107.077
H3 Si1 H5 107.077 H4 Si1 H5 110.204
H6 N2 H7 110.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.742      
2 N -0.730      
3 H -0.172      
4 H -0.151      
5 H -0.151      
6 H 0.230      
7 H 0.230      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.752 1.143 0.000 1.368
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.023 1.888 0.000
y 1.888 -20.210 0.000
z 0.000 0.000 -20.747
Traceless
 xyz
x -3.544 1.888 0.000
y 1.888 2.175 0.000
z 0.000 0.000 1.370
Polar
3z2-r22.740
x2-y2-3.813
xy1.888
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.490 -0.106 0.000
y -0.106 4.943 0.000
z 0.000 0.000 4.786


<r2> (average value of r2) Å2
<r2> 44.019
(<r2>)1/2 6.635