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

using model chemistry: SVWN/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 SVWN/cc-pVTZ
 hartrees
Energy at 0K-346.156339
Energy at 298.15K 
HF Energy-346.156339
Nuclear repulsion energy64.677505
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 SVWN/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' 3503 3469 28.22 131.29 0.09 0.17
2 A' 2168 2147 63.56 212.80 0.07 0.13
3 A' 2113 2093 145.81 164.64 0.22 0.36
4 A' 1505 1490 39.64 3.57 0.74 0.85
5 A' 936 927 177.35 6.64 0.75 0.86
6 A' 872 864 71.34 13.31 0.61 0.76
7 A' 843 835 12.47 13.37 0.38 0.55
8 A' 672 666 46.18 13.35 0.57 0.73
9 A' 391 388 179.36 1.23 0.07 0.14
10 A" 3599 3564 34.52 62.41 0.75 0.86
11 A" 2179 2158 105.31 79.52 0.75 0.86
12 A" 929 920 25.13 17.66 0.75 0.86
13 A" 885 877 64.81 1.30 0.75 0.86
14 A" 606 600 22.83 1.74 0.75 0.86
15 A" 175 173 11.44 0.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10687.4 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 10583.8 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 SVWN/cc-pVTZ
ABC
2.25849 0.42395 0.40944

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.019 -0.572 0.000
N2 -0.019 1.147 0.000
H3 1.325 -1.249 0.000
H4 -0.743 -1.027 1.226
H5 -0.743 -1.027 -1.226
H6 0.277 1.644 -0.836
H7 0.277 1.644 0.836

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71891.50421.49461.49462.38692.3869
N21.71892.74682.59822.59821.01621.0162
H31.50422.74682.41392.41393.18873.1887
H41.49462.59822.41392.45183.52442.8852
H51.49462.59822.41392.45182.88523.5244
H62.38691.01623.18873.52442.88521.6711
H72.38691.01623.18872.88523.52441.6711

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 119.305 Si1 N2 H7 119.305
N2 Si1 H3 116.752 N2 Si1 H4 107.701
N2 Si1 H5 107.701 H3 Si1 H4 107.208
H3 Si1 H5 107.208 H4 Si1 H5 110.212
H6 N2 H7 110.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.056      
2 N -0.334      
3 H -0.033      
4 H 0.003      
5 H 0.003      
6 H 0.153      
7 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.750 1.216 0.000 1.429
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.889 2.001 0.000
y 2.001 -20.305 0.000
z 0.000 0.000 -20.690
Traceless
 xyz
x -3.392 2.001 0.000
y 2.001 1.985 0.000
z 0.000 0.000 1.406
Polar
3z2-r22.813
x2-y2-3.585
xy2.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.290 -0.085 0.000
y -0.085 5.858 0.000
z 0.000 0.000 5.482


<r2> (average value of r2) Å2
<r2> 43.791
(<r2>)1/2 6.617