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

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-347.228303
Energy at 298.15K 
HF Energy-347.228303
Nuclear repulsion energy64.650844
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 B1B95/6-31G*
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 3421 19.47 110.87 0.12 0.21
2 A' 2273 2157 97.70 151.55 0.07 0.13
3 A' 2216 2104 232.31 113.60 0.29 0.45
4 A' 1632 1549 46.72 5.63 0.74 0.85
5 A' 1004 953 244.35 18.89 0.73 0.85
6 A' 918 872 109.10 18.28 0.71 0.83
7 A' 846 804 20.30 11.97 0.41 0.58
8 A' 708 672 70.47 17.66 0.52 0.68
9 A' 439 417 239.08 2.44 0.17 0.28
10 A" 3701 3513 22.65 69.11 0.75 0.86
11 A" 2279 2164 190.83 68.91 0.75 0.86
12 A" 990 939 58.99 24.79 0.75 0.86
13 A" 939 892 74.70 3.69 0.75 0.86
14 A" 636 604 31.91 2.68 0.75 0.86
15 A" 195 185 15.08 0.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11189.2 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 10621.9 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 B1B95/6-31G*
ABC
2.28811 0.42084 0.40681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.020 -0.575 0.000
N2 -0.020 1.154 0.000
H3 1.311 -1.255 0.000
H4 -0.738 -1.027 1.218
H5 -0.738 -1.027 -1.218
H6 0.292 1.641 -0.828
H7 0.292 1.641 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72931.49421.48431.48432.38602.3860
N21.72932.75192.59902.59901.00991.0099
H31.49422.75192.39432.39433.17913.1791
H41.48432.59902.39432.43673.51602.8855
H51.48432.59902.39432.43672.88553.5160
H62.38601.00993.17913.51602.88551.6565
H72.38601.00993.17912.88553.51601.6565

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 118.798 Si1 N2 H7 118.798
N2 Si1 H3 117.050 N2 Si1 H4 107.703
N2 Si1 H5 107.703 H3 Si1 H4 106.999
H3 Si1 H5 106.999 H4 Si1 H5 110.331
H6 N2 H7 110.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.466      
2 N -0.893      
3 H -0.101      
4 H -0.077      
5 H -0.077      
6 H 0.341      
7 H 0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.973 1.105 0.000 1.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.344 2.276 0.000
y 2.276 -19.805 0.000
z 0.000 0.000 -20.228
Traceless
 xyz
x -3.327 2.276 0.000
y 2.276 1.981 0.000
z 0.000 0.000 1.346
Polar
3z2-r22.693
x2-y2-3.539
xy2.276
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.790 -0.028 0.000
y -0.028 4.496 0.000
z 0.000 0.000 4.133


<r2> (average value of r2) Å2
<r2> 43.541
(<r2>)1/2 6.599