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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-347.056201
Energy at 298.15K 
HF Energy-347.056201
Nuclear repulsion energy63.891161
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 PBEPBEultrafine/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' 3491 3451 14.46 132.59 0.11 0.20
2 A' 2161 2137 76.89 205.51 0.08 0.14
3 A' 2100 2076 178.65 167.87 0.25 0.40
4 A' 1546 1529 38.00 3.61 0.74 0.85
5 A' 944 933 198.33 16.40 0.75 0.85
6 A' 880 870 83.64 19.82 0.71 0.83
7 A' 808 799 30.00 12.43 0.35 0.52
8 A' 667 659 54.10 23.40 0.55 0.71
9 A' 421 416 199.52 1.93 0.04 0.08
10 A" 3583 3542 17.97 67.47 0.75 0.86
11 A" 2171 2146 132.45 85.68 0.75 0.86
12 A" 940 929 42.90 25.74 0.75 0.86
13 A" 910 899 61.10 4.23 0.75 0.86
14 A" 610 603 29.20 3.93 0.75 0.86
15 A" 178 176 14.77 0.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10704.1 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10582.1 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 PBEPBEultrafine/TZVP
ABC
2.23299 0.41026 0.39695

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.584 0.000
N2 -0.021 1.170 0.000
H3 1.331 -1.259 0.000
H4 -0.747 -1.036 1.233
H5 -0.747 -1.036 -1.233
H6 0.300 1.656 -0.834
H7 0.300 1.656 0.834

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75361.51161.50041.50042.41102.4110
N21.75362.78012.62892.62891.01681.0168
H31.51162.78012.42702.42703.20253.2025
H41.50042.62892.42702.46533.55102.9154
H51.50042.62892.42702.46532.91543.5510
H62.41101.01683.20253.55102.91541.6673
H72.41101.01683.20252.91543.55101.6673

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 118.545 Si1 N2 H7 118.545
N2 Si1 H3 116.542 N2 Si1 H4 107.529
N2 Si1 H5 107.529 H3 Si1 H4 107.369
H3 Si1 H5 107.369 H4 Si1 H5 110.475
H6 N2 H7 110.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.391      
2 N -0.608      
3 H -0.090      
4 H -0.073      
5 H -0.073      
6 H 0.226      
7 H 0.226      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.923 0.947 0.000 1.322
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.003 2.304 0.000
y 2.304 -20.614 0.000
z 0.000 0.000 -20.673
Traceless
 xyz
x -3.360 2.304 0.000
y 2.304 1.724 0.000
z 0.000 0.000 1.636
Polar
3z2-r23.272
x2-y2-3.389
xy2.304
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.923 -0.146 0.000
y -0.146 5.497 0.000
z 0.000 0.000 5.117


<r2> (average value of r2) Å2
<r2> 44.664
(<r2>)1/2 6.683