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

using model chemistry: PBEPBE/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/daug-cc-pVTZ
 hartrees
Energy at 0K-347.071607
Energy at 298.15K 
HF Energy-347.071607
Nuclear repulsion energy64.119780
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 PBEPBE/daug-cc-pVTZ
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' 3480 3480 14.41 148.35 0.07 0.13
2 A' 2164 2164 72.21 242.07 0.06 0.11
3 A' 2107 2107 159.57 179.03 0.19 0.32
4 A' 1536 1536 30.02 1.70 0.68 0.81
5 A' 939 939 179.51 2.78 0.75 0.86
6 A' 886 886 76.71 6.27 0.68 0.81
7 A' 808 808 33.07 17.35 0.14 0.24
8 A' 669 669 45.67 6.66 0.49 0.65
9 A' 425 425 154.34 0.34 0.65 0.79
10 A" 3566 3566 20.74 56.49 0.75 0.86
11 A" 2173 2173 122.96 69.47 0.75 0.86
12 A" 936 936 38.96 8.78 0.75 0.86
13 A" 903 903 46.67 0.65 0.75 0.86
14 A" 608 608 26.49 1.30 0.75 0.86
15 A" 181 181 11.59 0.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10690.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10690.3 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 PBEPBE/daug-cc-pVTZ
ABC
2.23799 0.41390 0.40065

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.022 -0.581 0.000
N2 -0.022 1.165 0.000
H3 1.328 -1.248 0.000
H4 -0.746 -1.032 1.230
H5 -0.746 -1.032 -1.230
H6 0.316 1.644 -0.830
H7 0.316 1.644 0.830

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74591.50661.49671.49672.39872.3987
N21.74592.76562.61972.61971.01651.0165
H31.50662.76562.42142.42143.17493.1749
H41.49672.61972.42142.46013.54012.9063
H51.49672.61972.42142.46012.90633.5401
H62.39871.01653.17493.54012.90631.6609
H72.39871.01653.17492.90633.54011.6609

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 118.106 Si1 N2 H7 118.106
N2 Si1 H3 116.296 N2 Si1 H4 107.531
N2 Si1 H5 107.531 H3 Si1 H4 107.462
H3 Si1 H5 107.462 H4 Si1 H5 110.540
H6 N2 H7 109.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.015      
2 N -0.177      
3 H -0.359      
4 H -0.409      
5 H -0.409      
6 H 0.170      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.830 0.908 0.000 1.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.011 2.176 0.000
y 2.176 -21.011 0.000
z 0.000 0.000 -20.873
Traceless
 xyz
x -3.069 2.176 0.000
y 2.176 1.431 0.000
z 0.000 0.000 1.638
Polar
3z2-r23.276
x2-y2-3.000
xy2.176
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.028 -0.155 0.000
y -0.155 6.672 0.000
z 0.000 0.000 5.894


<r2> (average value of r2) Å2
<r2> 44.530
(<r2>)1/2 6.673