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

using model chemistry: wB97X-D/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 wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-347.284474
Energy at 298.15K 
HF Energy-347.284474
Nuclear repulsion energy64.938137
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/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' 3627 3465 24.40 108.88 0.09 0.17
2 A' 2221 2122 71.05 233.62 0.03 0.06
3 A' 2183 2085 192.95 105.48 0.40 0.57
4 A' 1592 1521 43.41 2.39 0.74 0.85
5 A' 996 951 216.17 6.02 0.73 0.84
6 A' 937 895 92.90 10.50 0.74 0.85
7 A' 859 821 39.04 10.59 0.26 0.41
8 A' 710 678 56.80 9.99 0.61 0.76
9 A' 374 357 191.43 1.17 0.01 0.01
10 A" 3719 3552 29.88 53.21 0.75 0.86
11 A" 2218 2119 151.42 67.17 0.75 0.86
12 A" 990 946 57.64 12.81 0.75 0.86
13 A" 917 876 66.19 2.56 0.75 0.86
14 A" 627 599 22.68 1.59 0.75 0.86
15 A" 165 157 9.33 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11066.9 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 10571.1 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/Def2TZVPP
ABC
2.30583 0.42513 0.41045

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.574 0.000
N2 -0.017 1.144 0.000
H3 1.325 -1.219 0.000
H4 -0.726 -1.033 1.217
H5 -0.726 -1.033 -1.217
H6 0.242 1.653 -0.828
H7 0.242 1.653 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71781.48921.48141.48142.38922.3892
N21.71782.71782.59292.59291.00531.0053
H31.48922.71782.39242.39243.17903.1790
H41.48142.59292.39242.43333.51132.8811
H51.48142.59292.39242.43332.88113.5113
H62.38921.00533.17903.51132.88111.6554
H72.38921.00533.17902.88113.51131.6554

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 120.382 Si1 N2 H7 120.382
N2 Si1 H3 115.689 N2 Si1 H4 108.060
N2 Si1 H5 108.060 H3 Si1 H4 107.291
H3 Si1 H5 107.291 H4 Si1 H5 110.426
H6 N2 H7 110.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.333      
2 N -0.377      
3 H -0.081      
4 H -0.058      
5 H -0.058      
6 H 0.120      
7 H 0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.704 1.141 0.000 1.340
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.757 1.837 0.000
y 1.837 -20.143 0.000
z 0.000 0.000 -20.494
Traceless
 xyz
x -3.438 1.837 0.000
y 1.837 1.983 0.000
z 0.000 0.000 1.455
Polar
3z2-r22.910
x2-y2-3.614
xy1.837
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.969 -0.083 0.000
y -0.083 5.502 0.000
z 0.000 0.000 5.125


<r2> (average value of r2) Å2
<r2> 43.525
(<r2>)1/2 6.597