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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-347.255629
Energy at 298.15K 
HF Energy-347.255629
Nuclear repulsion energy64.287406
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 B97D3/6-311G**
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' 3515 3465 11.97 122.59 0.13 0.23
2 A' 2181 2150 84.41 207.66 0.07 0.13
3 A' 2114 2083 211.72 159.84 0.29 0.45
4 A' 1573 1551 36.65 4.17 0.75 0.86
5 A' 989 975 239.30 18.05 0.74 0.85
6 A' 900 887 94.78 22.72 0.73 0.84
7 A' 817 805 28.82 11.59 0.37 0.54
8 A' 691 681 51.69 24.61 0.57 0.72
9 A' 404 398 204.04 1.95 0.08 0.15
10 A" 3606 3554 13.54 71.25 0.75 0.86
11 A" 2186 2155 158.13 89.47 0.75 0.86
12 A" 968 954 54.99 27.93 0.75 0.86
13 A" 920 907 72.29 3.93 0.75 0.86
14 A" 632 623 32.52 3.64 0.75 0.86
15 A" 177 175 10.36 0.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10836.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10681.7 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 B97D3/6-311G**
ABC
2.26929 0.41557 0.40169

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.019 -0.579 0.000
N2 -0.019 1.160 0.000
H3 1.319 -1.264 0.000
H4 -0.742 -1.030 1.225
H5 -0.742 -1.030 -1.225
H6 0.279 1.657 -0.831
H7 0.279 1.657 0.831

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73991.50251.49231.49232.40432.4043
N21.73992.76892.61192.61191.01261.0126
H31.50252.76892.40892.40893.20993.2099
H41.49232.61192.40892.44993.53402.9016
H51.49232.61192.40892.44992.90163.5340
H62.40431.01263.20993.53402.90161.6612
H72.40431.01263.20992.90163.53401.6612

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 119.377 Si1 N2 H7 119.377
N2 Si1 H3 117.103 N2 Si1 H4 107.574
N2 Si1 H5 107.574 H3 Si1 H4 107.098
H3 Si1 H5 107.098 H4 Si1 H5 110.341
H6 N2 H7 110.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.670      
2 N -0.712      
3 H -0.155      
4 H -0.132      
5 H -0.132      
6 H 0.230      
7 H 0.230      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.874 1.097 0.000 1.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.855 2.153 0.000
y 2.153 -20.331 0.000
z 0.000 0.000 -20.692
Traceless
 xyz
x -3.343 2.153 0.000
y 2.153 1.943 0.000
z 0.000 0.000 1.400
Polar
3z2-r22.801
x2-y2-3.524
xy2.153
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.642 -0.122 0.000
y -0.122 5.156 0.000
z 0.000 0.000 4.921


<r2> (average value of r2) Å2
<r2> 44.230
(<r2>)1/2 6.651