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

using model chemistry: B97D3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-347.270948
Energy at 298.15K 
HF Energy-347.270948
Nuclear repulsion energy64.469223
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 B97D3/Def2TZVPP
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' 3507 3459 13.01 126.36 0.09 0.17
2 A' 2177 2148 79.84 211.64 0.06 0.11
3 A' 2118 2089 183.20 142.71 0.26 0.41
4 A' 1564 1543 30.61 2.73 0.75 0.86
5 A' 974 961 201.30 6.37 0.74 0.85
6 A' 911 899 82.83 11.03 0.74 0.85
7 A' 815 804 34.73 11.78 0.25 0.40
8 A' 689 680 51.21 13.35 0.52 0.69
9 A' 426 420 168.95 1.71 0.04 0.07
10 A" 3596 3547 16.16 61.57 0.75 0.86
11 A" 2182 2152 145.40 72.36 0.75 0.86
12 A" 964 951 51.80 13.60 0.75 0.86
13 A" 913 901 50.26 2.73 0.75 0.86
14 A" 623 615 26.76 1.75 0.75 0.86
15 A" 185 183 12.28 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10823.2 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10674.9 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 B97D3/Def2TZVPP
ABC
2.26867 0.41830 0.40472

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.578 0.000
N2 -0.021 1.158 0.000
H3 1.322 -1.239 0.000
H4 -0.739 -1.030 1.223
H5 -0.739 -1.030 -1.223
H6 0.304 1.642 -0.827
H7 0.304 1.642 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73591.49711.48801.48802.39102.3910
N21.73592.74762.60682.60681.01151.0115
H31.49712.74762.40542.40543.16543.1654
H41.48802.60682.40542.44583.52482.8950
H51.48802.60682.40542.44582.89503.5248
H62.39101.01153.16543.52482.89501.6531
H72.39101.01153.16542.89503.52481.6531

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 118.588 Si1 N2 H7 118.588
N2 Si1 H3 116.203 N2 Si1 H4 107.667
N2 Si1 H5 107.667 H3 Si1 H4 107.374
H3 Si1 H5 107.374 H4 Si1 H5 110.538
H6 N2 H7 109.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.394      
2 N -0.391      
3 H -0.101      
4 H -0.082      
5 H -0.082      
6 H 0.132      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.825 1.030 0.000 1.319
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.751 2.121 0.000
y 2.121 -20.586 0.000
z 0.000 0.000 -20.705
Traceless
 xyz
x -3.105 2.121 0.000
y 2.121 1.642 0.000
z 0.000 0.000 1.463
Polar
3z2-r22.927
x2-y2-3.165
xy2.121
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.163 -0.095 0.000
y -0.095 5.811 0.000
z 0.000 0.000 5.313


<r2> (average value of r2) Å2
<r2> 44.041
(<r2>)1/2 6.636