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

using model chemistry: B1B95/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 B1B95/cc-pVTZ
 hartrees
Energy at 0K-347.289596
Energy at 298.15K 
HF Energy-347.289596
Nuclear repulsion energy64.838504
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 B1B95/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' 3605 3450 20.65 119.19 0.10 0.17
2 A' 2240 2144 77.12 214.42 0.05 0.10
3 A' 2187 2093 182.60 136.31 0.27 0.42
4 A' 1586 1518 35.49 2.95 0.75 0.86
5 A' 984 942 206.25 6.42 0.73 0.85
6 A' 924 884 90.88 11.33 0.74 0.85
7 A' 849 813 30.28 11.17 0.27 0.42
8 A' 701 671 59.10 11.57 0.57 0.73
9 A' 414 396 176.72 1.21 0.11 0.19
10 A" 3698 3539 24.27 60.25 0.75 0.86
11 A" 2244 2148 144.67 71.99 0.75 0.86
12 A" 979 937 50.84 13.92 0.75 0.86
13 A" 921 882 59.99 2.21 0.75 0.86
14 A" 628 601 27.34 1.67 0.75 0.86
15 A" 185 177 11.83 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11072.3 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 10597.3 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 B1B95/cc-pVTZ
ABC
2.29410 0.42341 0.40941

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.020 -0.574 0.000
N2 -0.020 1.150 0.000
H3 1.318 -1.233 0.000
H4 -0.735 -1.027 1.217
H5 -0.735 -1.027 -1.217
H6 0.284 1.639 -0.824
H7 0.284 1.639 0.824

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72381.49111.48231.48232.38062.3806
N21.72382.73242.59422.59421.00511.0051
H31.49112.73242.39512.39513.16133.1613
H41.48232.59422.39512.43443.50832.8802
H51.48232.59422.39512.43442.88023.5083
H62.38061.00513.16133.50832.88021.6482
H72.38061.00513.16132.88023.50831.6482

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 119.102 Si1 N2 H7 119.102
N2 Si1 H3 116.217 N2 Si1 H4 107.785
N2 Si1 H5 107.785 H3 Si1 H4 107.314
H3 Si1 H5 107.314 H4 Si1 H5 110.393
H6 N2 H7 110.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.188      
2 N -0.376      
3 H -0.063      
4 H -0.031      
5 H -0.031      
6 H 0.156      
7 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.776 1.107 0.000 1.352
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.596 2.014 0.000
y 2.014 -20.306 0.000
z 0.000 0.000 -20.562
Traceless
 xyz
x -3.163 2.014 0.000
y 2.014 1.773 0.000
z 0.000 0.000 1.389
Polar
3z2-r22.779
x2-y2-3.290
xy2.014
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.965 -0.065 0.000
y -0.065 5.530 0.000
z 0.000 0.000 5.159


<r2> (average value of r2) Å2
<r2> 43.594
(<r2>)1/2 6.603