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

using model chemistry: B1B95/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 B1B95/TZVP
 hartrees
Energy at 0K-347.277297
Energy at 298.15K 
HF Energy-347.277297
Nuclear repulsion energy64.555902
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/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' 3620 3464 22.34 119.07 0.12 0.21
2 A' 2238 2142 81.35 210.67 0.06 0.12
3 A' 2186 2092 192.99 146.30 0.29 0.44
4 A' 1594 1526 47.59 2.94 0.73 0.84
5 A' 979 937 223.48 15.78 0.75 0.86
6 A' 919 879 101.40 19.14 0.72 0.84
7 A' 842 806 40.63 10.90 0.34 0.51
8 A' 695 665 61.06 20.16 0.60 0.75
9 A' 383 367 219.22 1.49 0.02 0.05
10 A" 3716 3556 26.72 62.44 0.75 0.86
11 A" 2245 2148 150.16 81.68 0.75 0.86
12 A" 979 937 56.35 24.14 0.75 0.86
13 A" 924 885 75.01 4.47 0.75 0.86
14 A" 625 598 26.33 3.69 0.75 0.86
15 A" 166 159 11.95 0.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11055.6 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10579.1 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 B1B95/TZVP
ABC
2.28892 0.41869 0.40451

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.579 0.000
N2 -0.017 1.155 0.000
H3 1.327 -1.233 0.000
H4 -0.732 -1.031 1.221
H5 -0.732 -1.031 -1.221
H6 0.251 1.657 -0.828
H7 0.251 1.657 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73411.49461.48541.48542.39982.3998
N21.73412.74012.60382.60381.00511.0051
H31.49462.74012.40232.40233.19293.1929
H41.48542.60382.40232.44243.52032.8892
H51.48542.60382.40232.44242.88923.5203
H62.39981.00513.19293.52032.88921.6562
H72.39981.00513.19292.88923.52031.6562

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 119.980 Si1 N2 H7 119.980
N2 Si1 H3 115.944 N2 Si1 H4 107.705
N2 Si1 H5 107.705 H3 Si1 H4 107.440
H3 Si1 H5 107.440 H4 Si1 H5 110.599
H6 N2 H7 110.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.484      
2 N -0.648      
3 H -0.113      
4 H -0.096      
5 H -0.096      
6 H 0.235      
7 H 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.804 0.994 0.000 1.279
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.866 2.032 0.000
y 2.032 -20.211 0.000
z 0.000 0.000 -20.450
Traceless
 xyz
x -3.536 2.032 0.000
y 2.032 1.947 0.000
z 0.000 0.000 1.589
Polar
3z2-r23.177
x2-y2-3.656
xy2.032
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.666 -0.130 0.000
y -0.130 5.106 0.000
z 0.000 0.000 4.859


<r2> (average value of r2) Å2
<r2> 43.924
(<r2>)1/2 6.627