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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-347.330100
Energy at 298.15K 
HF Energy-347.330100
Nuclear repulsion energy64.776680
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/6-311+G(3df,2p)
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' 3578 3460 19.75 121.96 0.08 0.15
2 A' 2229 2156 75.97 227.07 0.05 0.09
3 A' 2177 2106 177.24 134.19 0.27 0.43
4 A' 1588 1536 40.74 1.64 0.57 0.73
5 A' 993 961 210.31 3.48 0.71 0.83
6 A' 935 904 88.39 7.09 0.73 0.85
7 A' 838 810 47.46 13.68 0.16 0.28
8 A' 704 681 45.27 6.72 0.58 0.74
9 A' 374 361 179.37 0.95 0.26 0.41
10 A" 3663 3542 27.50 53.22 0.75 0.86
11 A" 2232 2158 143.13 67.02 0.75 0.86
12 A" 988 956 54.55 9.91 0.75 0.86
13 A" 914 884 62.59 1.38 0.75 0.86
14 A" 629 608 20.70 1.27 0.75 0.86
15 A" 170 164 7.81 0.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11006.6 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 10643.4 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/6-311+G(3df,2p)
ABC
2.30343 0.42235 0.40782

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.577 0.000
N2 -0.017 1.148 0.000
H3 1.324 -1.222 0.000
H4 -0.727 -1.030 1.217
H5 -0.727 -1.030 -1.217
H6 0.243 1.660 -0.829
H7 0.243 1.660 0.829

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72461.48841.48061.48062.39902.3990
N21.72462.72312.59442.59441.00791.0079
H31.48842.72312.39332.39333.18743.1874
H41.48062.59442.39332.43453.51602.8858
H51.48062.59442.39332.43452.88583.5160
H62.39901.00793.18743.51602.88581.6571
H72.39901.00793.18742.88583.51601.6571

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 120.509 Si1 N2 H7 120.509
N2 Si1 H3 115.695 N2 Si1 H4 107.840
N2 Si1 H5 107.840 H3 Si1 H4 107.430
H3 Si1 H5 107.430 H4 Si1 H5 110.600
H6 N2 H7 110.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.553      
2 N -0.645      
3 H -0.094      
4 H -0.084      
5 H -0.084      
6 H 0.177      
7 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.688 1.020 0.000 1.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.131 1.820 0.000
y 1.820 -20.599 0.000
z 0.000 0.000 -20.771
Traceless
 xyz
x -3.446 1.820 0.000
y 1.820 1.853 0.000
z 0.000 0.000 1.593
Polar
3z2-r23.187
x2-y2-3.532
xy1.820
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.485 -0.138 0.000
y -0.138 5.987 0.000
z 0.000 0.000 5.338


<r2> (average value of r2) Å2
<r2> 43.914
(<r2>)1/2 6.627