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

using model chemistry: B3PW91/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 B3PW91/TZVP
 hartrees
Energy at 0K-347.239635
Energy at 298.15K 
HF Energy-347.239635
Nuclear repulsion energy64.341172
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 B3PW91/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' 3597 3469 20.16 118.89 0.11 0.21
2 A' 2219 2140 80.70 208.88 0.07 0.12
3 A' 2165 2088 188.99 150.29 0.28 0.43
4 A' 1590 1533 45.79 2.96 0.73 0.84
5 A' 978 943 219.40 15.99 0.75 0.86
6 A' 917 885 96.58 19.40 0.73 0.84
7 A' 833 803 41.16 10.69 0.34 0.50
8 A' 694 670 59.22 20.75 0.59 0.74
9 A' 387 373 219.13 1.59 0.02 0.04
10 A" 3692 3560 25.08 62.00 0.75 0.86
11 A" 2226 2147 146.70 82.13 0.75 0.86
12 A" 976 941 57.88 23.97 0.75 0.86
13 A" 926 893 69.85 4.84 0.75 0.86
14 A" 625 603 26.40 3.78 0.75 0.86
15 A" 168 162 12.79 0.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10996.5 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 10603.9 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 B3PW91/TZVP
ABC
2.27271 0.41585 0.40187

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.018 -0.581 0.000
N2 -0.018 1.160 0.000
H3 1.331 -1.236 0.000
H4 -0.735 -1.036 1.225
H5 -0.735 -1.036 -1.225
H6 0.258 1.660 -0.830
H7 0.258 1.660 0.830

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74031.50001.49051.49052.40542.4054
N21.74032.74912.61432.61431.00781.0078
H31.50002.74912.41032.41033.19793.1979
H41.49052.61432.41032.44993.53232.8998
H51.49052.61432.41032.44992.89983.5323
H62.40541.00783.19793.53232.89981.6605
H72.40541.00783.19792.89983.53231.6605

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 119.768 Si1 N2 H7 119.768
N2 Si1 H3 115.887 N2 Si1 H4 107.787
N2 Si1 H5 107.787 H3 Si1 H4 107.415
H3 Si1 H5 107.415 H4 Si1 H5 110.537
H6 N2 H7 110.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.474      
2 N -0.651      
3 H -0.109      
4 H -0.093      
5 H -0.093      
6 H 0.236      
7 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.824 0.972 0.000 1.274
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.865 2.080 0.000
y 2.080 -20.251 0.000
z 0.000 0.000 -20.432
Traceless
 xyz
x -3.523 2.080 0.000
y 2.080 1.897 0.000
z 0.000 0.000 1.626
Polar
3z2-r23.253
x2-y2-3.614
xy2.080
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.707 -0.134 0.000
y -0.134 5.143 0.000
z 0.000 0.000 4.890


<r2> (average value of r2) Å2
<r2> 44.127
(<r2>)1/2 6.643