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

using model chemistry: wB97X-D/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 wB97X-D/3-21G*
 hartrees
Energy at 0K-345.476123
Energy at 298.15K 
HF Energy-345.476123
Nuclear repulsion energy64.742694
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 wB97X-D/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' 3583 3396 24.00 97.99 0.13 0.23
2 A' 2325 2204 88.29 154.15 0.02 0.05
3 A' 2289 2170 233.04 69.27 0.54 0.70
4 A' 1660 1574 60.10 7.48 0.72 0.83
5 A' 1052 997 288.03 19.25 0.71 0.83
6 A' 932 883 97.74 19.09 0.63 0.77
7 A' 897 850 50.60 12.34 0.57 0.73
8 A' 747 708 64.73 14.94 0.69 0.82
9 A' 499 473 303.72 1.24 0.42 0.59
10 A" 3681 3489 29.96 66.29 0.75 0.86
11 A" 2322 2201 190.27 60.80 0.75 0.86
12 A" 1019 966 55.42 28.03 0.75 0.86
13 A" 951 901 129.59 2.19 0.75 0.86
14 A" 641 608 11.11 2.60 0.75 0.86
15 A" 57i 54i 0.14 2.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11271.3 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10682.9 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 wB97X-D/3-21G*
ABC
2.32306 0.42308 0.40680

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 -0.573 0.000
N2 0.000 1.141 0.000
H3 1.337 -1.242 0.000
H4 -0.714 -1.056 1.215
H5 -0.714 -1.056 -1.215
H6 0.043 1.693 -0.848
H7 0.043 1.693 0.848

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71451.49461.48971.48972.42012.4201
N21.71452.73252.61052.61051.01261.0126
H31.49462.73252.39062.39063.31763.3176
H41.48972.61052.39062.43023.51962.8751
H51.48972.61052.39062.43022.87513.5196
H62.42011.01263.31763.51962.87511.6960
H72.42011.01263.31762.87513.51961.6960

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 123.017 Si1 N2 H7 123.017
N2 Si1 H3 116.576 N2 Si1 H4 108.918
N2 Si1 H5 108.918 H3 Si1 H4 106.466
H3 Si1 H5 106.466 H4 Si1 H5 109.309
H6 N2 H7 113.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.536      
2 N -0.853      
3 H -0.121      
4 H -0.099      
5 H -0.099      
6 H 0.318      
7 H 0.318      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.185 1.761 0.000 1.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.717 0.644 0.000
y 0.644 -18.862 0.000
z 0.000 0.000 -20.268
Traceless
 xyz
x -4.152 0.644 0.000
y 0.644 3.131 0.000
z 0.000 0.000 1.021
Polar
3z2-r22.042
x2-y2-4.855
xy0.644
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.267 -0.032 0.000
y -0.032 4.157 0.000
z 0.000 0.000 3.821


<r2> (average value of r2) Å2
<r2> 43.509
(<r2>)1/2 6.596