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

using model chemistry: HF/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-346.333078
Energy at 298.15K 
HF Energy-346.333078
Nuclear repulsion energy64.779955
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 HF/TZVP
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' 3795 3448 26.83 104.98 0.13 0.22
2 A' 2324 2112 87.95 227.34 0.04 0.08
3 A' 2271 2063 244.85 105.11 0.45 0.62
4 A' 1725 1568 60.11 2.32 0.69 0.81
5 A' 1068 970 290.77 14.82 0.75 0.86
6 A' 1011 919 143.07 18.20 0.75 0.85
7 A' 875 795 69.38 7.60 0.29 0.45
8 A' 758 688 84.81 16.63 0.65 0.79
9 A' 368 334 250.18 1.13 0.05 0.09
10 A" 3888 3533 30.91 59.73 0.75 0.86
11 A" 2314 2103 205.93 75.48 0.75 0.86
12 A" 1067 969 108.77 20.42 0.75 0.86
13 A" 985 895 85.67 5.52 0.75 0.86
14 A" 664 603 28.57 3.87 0.75 0.86
15 A" 162 148 9.66 0.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11637.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10573.6 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 HF/TZVP
ABC
2.31712 0.42061 0.40611

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.015 -0.579 0.000
N2 -0.015 1.151 0.000
H3 1.336 -1.205 0.000
H4 -0.719 -1.041 1.218
H5 -0.719 -1.041 -1.218
H6 0.204 1.666 -0.822
H7 0.204 1.666 0.822

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72921.48831.48151.48152.40052.4005
N21.72922.71492.60462.60460.99470.9947
H31.48832.71492.39452.39453.19363.1936
H41.48152.60462.39452.43653.51352.8877
H51.48152.60462.39452.43652.88773.5135
H62.40050.99473.19363.51352.88771.6440
H72.40050.99473.19362.88773.51351.6440

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 121.225 Si1 N2 H7 121.225
N2 Si1 H3 114.886 N2 Si1 H4 108.190
N2 Si1 H5 108.190 H3 Si1 H4 107.470
H3 Si1 H5 107.470 H4 Si1 H5 110.637
H6 N2 H7 111.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.744      
2 N -0.712      
3 H -0.176      
4 H -0.163      
5 H -0.163      
6 H 0.235      
7 H 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.695 0.975 0.000 1.197
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.205 1.786 0.000
y 1.786 -20.416 0.000
z 0.000 0.000 -20.706
Traceless
 xyz
x -3.644 1.786 0.000
y 1.786 2.039 0.000
z 0.000 0.000 1.605
Polar
3z2-r23.209
x2-y2-3.789
xy1.786
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.307 -0.100 0.000
y -0.100 4.500 0.000
z 0.000 0.000 4.509


<r2> (average value of r2) Å2
<r2> 43.952
(<r2>)1/2 6.630