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

using model chemistry: wB97X-D/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-16.796295
Energy at 298.15K 
HF Energy-16.796295
Nuclear repulsion energy22.165628
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/CEP-31G*
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' 3599 3599 9.93 112.36 0.12 0.22
2 A' 2231 2231 94.96 146.56 0.10 0.18
3 A' 2180 2180 211.31 115.72 0.34 0.50
4 A' 1618 1618 53.11 6.37 0.65 0.79
5 A' 982 982 201.85 13.27 0.74 0.85
6 A' 921 921 95.29 14.02 0.74 0.85
7 A' 822 822 40.58 10.70 0.54 0.71
8 A' 707 707 79.72 15.43 0.53 0.69
9 A' 435 435 254.72 0.64 0.04 0.08
10 A" 3708 3708 17.13 67.46 0.75 0.86
11 A" 2239 2239 174.50 89.87 0.75 0.86
12 A" 979 979 66.45 16.20 0.75 0.86
13 A" 934 934 49.74 7.93 0.75 0.86
14 A" 623 623 27.74 1.14 0.75 0.86
15 A" 183 183 23.43 0.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11081.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11081.0 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/CEP-31G*
ABC
2.22549 0.41228 0.39892

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.023 -0.582 0.000
N2 -0.023 1.168 0.000
H3 1.337 -1.239 0.000
H4 -0.742 -1.040 1.234
H5 -0.742 -1.040 -1.234
H6 0.313 1.644 -0.834
H7 0.313 1.644 0.834

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75011.50991.50021.50022.40122.4012
N21.75012.76422.63022.63021.01781.0178
H31.50992.76422.42602.42603.17093.1709
H41.50022.63022.42602.46803.54972.9124
H51.50022.63022.42602.46802.91243.5497
H62.40121.01783.17093.54972.91241.6686
H72.40121.01783.17092.91243.54971.6686

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 117.896 Si1 N2 H7 117.896
N2 Si1 H3 115.777 N2 Si1 H4 107.789
N2 Si1 H5 107.789 H3 Si1 H4 107.404
H3 Si1 H5 107.404 H4 Si1 H5 110.678
H6 N2 H7 110.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.073      
2 N -0.687      
3 H -0.012      
4 H 0.009      
5 H 0.009      
6 H 0.304      
7 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.094 0.859 0.000 1.391
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.028 2.527 0.000
y 2.527 -18.778 0.000
z 0.000 0.000 -18.715
Traceless
 xyz
x -3.281 2.527 0.000
y 2.527 1.593 0.000
z 0.000 0.000 1.688
Polar
3z2-r23.376
x2-y2-3.249
xy2.527
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.662 -0.080 0.000
y -0.080 4.418 0.000
z 0.000 0.000 3.983


<r2> (average value of r2) Å2
<r2> 37.205
(<r2>)1/2 6.100