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

using model chemistry: B3LYP/aug-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 B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-347.330857
Energy at 298.15K 
HF Energy-347.330857
Nuclear repulsion energy64.577809
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 B3LYP/aug-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' 3569 3453 18.73 133.44 0.07 0.14
2 A' 2227 2154 76.88 246.98 0.05 0.09
3 A' 2175 2104 176.55 150.47 0.23 0.37
4 A' 1590 1538 36.75 1.60 0.66 0.79
5 A' 987 955 204.30 2.92 0.72 0.83
6 A' 932 902 90.59 5.63 0.71 0.83
7 A' 831 804 48.26 14.87 0.14 0.24
8 A' 701 678 47.92 5.76 0.54 0.70
9 A' 392 379 173.61 0.37 0.49 0.66
10 A" 3654 3535 25.19 53.55 0.75 0.86
11 A" 2232 2159 142.28 64.33 0.75 0.86
12 A" 984 952 55.87 7.66 0.75 0.86
13 A" 920 890 55.28 0.97 0.75 0.86
14 A" 629 608 24.06 1.12 0.75 0.86
15 A" 168 163 9.17 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10994.7 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10637.4 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 B3LYP/aug-cc-pVTZ
ABC
2.29221 0.41897 0.40494

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.018 -0.579 0.000
N2 -0.018 1.154 0.000
H3 1.326 -1.224 0.000
H4 -0.731 -1.034 1.219
H5 -0.731 -1.034 -1.219
H6 0.260 1.658 -0.827
H7 0.260 1.658 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73331.49151.48321.48322.40082.4008
N21.73332.73232.60402.60401.00771.0077
H31.49152.73232.39862.39863.18203.1820
H41.48322.60402.39862.43773.52302.8945
H51.48322.60402.39862.43772.89453.5230
H62.40081.00773.18203.52302.89451.6547
H72.40081.00773.18202.89453.52301.6547

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 119.955 Si1 N2 H7 119.955
N2 Si1 H3 115.633 N2 Si1 H4 107.855
N2 Si1 H5 107.855 H3 Si1 H4 107.478
H3 Si1 H5 107.478 H4 Si1 H5 110.531
H6 N2 H7 110.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.026      
2 N -0.301      
3 H -0.312      
4 H -0.277      
5 H -0.277      
6 H 0.071      
7 H 0.071      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.720 0.936 0.000 1.181
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.084 1.912 0.000
y 1.912 -20.783 0.000
z 0.000 0.000 -20.846
Traceless
 xyz
x -3.269 1.912 0.000
y 1.912 1.682 0.000
z 0.000 0.000 1.587
Polar
3z2-r23.175
x2-y2-3.301
xy1.912
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.687 -0.120 0.000
y -0.120 6.244 0.000
z 0.000 0.000 5.602


<r2> (average value of r2) Å2
<r2> 44.142
(<r2>)1/2 6.644