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

using model chemistry: HSEh1PBE/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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-342.991282
Energy at 298.15K 
HF Energy-342.991282
Nuclear repulsion energy64.144021
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 HSEh1PBE/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' 3604 3183 10.67 62.33 0.10 0.18
2 A' 2709 2392 24.29 45.28 0.41 0.58
3 A' 2639 2330 37.35 68.99 0.12 0.22
4 A' 1870 1651 2.88 12.72 0.68 0.81
5 A' 1124 992 140.33 19.56 0.75 0.85
6 A' 1082 955 157.48 12.10 0.75 0.86
7 A' 926 818 41.21 6.91 0.65 0.78
8 A' 772 682 70.65 10.43 0.35 0.52
9 A' 601 531 87.43 6.07 0.56 0.72
10 A" 3785 3343 7.45 36.83 0.75 0.86
11 A" 2737 2417 18.95 36.51 0.75 0.86
12 A" 1187 1048 7.42 12.81 0.75 0.86
13 A" 1138 1005 60.12 19.12 0.75 0.86
14 A" 706 623 53.73 1.82 0.75 0.86
15 A" 234 207 39.67 3.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12556.5 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 11088.7 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 HSEh1PBE/STO-3G
ABC
2.26326 0.40957 0.40044

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.040 -0.585 0.000
N2 -0.040 1.194 0.000
H3 1.281 -1.186 0.000
H4 -0.734 -1.027 1.186
H5 -0.734 -1.027 -1.186
H6 0.514 1.536 -0.821
H7 0.514 1.536 0.821

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.77891.45171.44301.44302.34152.3415
N21.77892.72212.61122.61121.04861.0486
H31.45172.72212.34342.34342.94512.9451
H41.44302.61122.34342.37143.48662.8742
H51.44302.61122.34342.37142.87423.4866
H62.34151.04862.94513.48662.87421.6427
H72.34151.04862.94512.87423.48661.6427

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 109.066 Si1 N2 H7 109.066
N2 Si1 H3 114.453 N2 Si1 H4 107.830
N2 Si1 H5 107.830 H3 Si1 H4 108.108
H3 Si1 H5 108.108 H4 Si1 H5 110.512
H6 N2 H7 103.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.622      
2 N -0.533      
3 H -0.135      
4 H -0.122      
5 H -0.122      
6 H 0.145      
7 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.493 -0.293 0.000 1.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.962 2.632 0.000
y 2.632 -20.383 0.000
z 0.000 0.000 -18.698
Traceless
 xyz
x -0.422 2.632 0.000
y 2.632 -1.053 0.000
z 0.000 0.000 1.475
Polar
3z2-r22.950
x2-y20.421
xy2.632
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.682 0.203 0.000
y 0.203 2.475 0.000
z 0.000 0.000 2.181


<r2> (average value of r2) Å2
<r2> 42.740
(<r2>)1/2 6.538