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

using model chemistry: BLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-343.078013
Energy at 298.15K 
HF Energy-343.078013
Nuclear repulsion energy63.260123
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 BLYP/STO-3G
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' 3334 3084 25.42 66.64 0.10 0.18
2 A' 2600 2406 29.45 48.97 0.35 0.52
3 A' 2514 2326 54.06 77.19 0.14 0.25
4 A' 1812 1677 1.34 13.53 0.67 0.80
5 A' 1090 1008 145.39 19.64 0.74 0.85
6 A' 1048 969 161.60 12.11 0.75 0.86
7 A' 909 841 43.56 7.43 0.70 0.83
8 A' 722 668 44.10 13.25 0.34 0.51
9 A' 588 544 70.22 6.29 0.57 0.73
10 A" 3512 3249 22.58 39.62 0.75 0.86
11 A" 2632 2435 26.09 37.60 0.75 0.86
12 A" 1166 1079 5.16 12.91 0.75 0.86
13 A" 1100 1018 56.08 19.26 0.75 0.86
14 A" 678 627 52.95 1.91 0.75 0.86
15 A" 237 219 36.97 2.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11970.7 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 11075.3 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 BLYP/STO-3G
ABC
2.20391 0.39751 0.38960

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.043 -0.593 0.000
N2 -0.043 1.217 0.000
H3 1.281 -1.221 0.000
H4 -0.748 -1.030 1.194
H5 -0.748 -1.030 -1.194
H6 0.560 1.529 -0.827
H7 0.560 1.529 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.81011.46571.45411.45412.35592.3559
N21.81012.77472.64092.64091.07021.0702
H31.46572.77472.36202.36202.96102.9610
H41.45412.64092.36202.38863.51392.8973
H51.45412.64092.36202.38862.89733.5139
H62.35591.07022.96103.51392.89731.6550
H72.35591.07022.96102.89733.51391.6550

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 106.934 Si1 N2 H7 106.934
N2 Si1 H3 115.380 N2 Si1 H4 107.509
N2 Si1 H5 107.509 H3 Si1 H4 107.993
H3 Si1 H5 107.993 H4 Si1 H5 110.440
H6 N2 H7 101.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.630      
2 N -0.493      
3 H -0.142      
4 H -0.130      
5 H -0.130      
6 H 0.133      
7 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.500 -0.302 0.000 1.530
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.003 2.636 0.000
y 2.636 -20.750 0.000
z 0.000 0.000 -18.924
Traceless
 xyz
x -0.166 2.636 0.000
y 2.636 -1.287 0.000
z 0.000 0.000 1.452
Polar
3z2-r22.905
x2-y20.747
xy2.636
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.787 0.208 0.000
y 0.208 2.673 0.000
z 0.000 0.000 2.265


<r2> (average value of r2) Å2
<r2> 43.654
(<r2>)1/2 6.607