return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-347.181204
Energy at 298.15K 
HF Energy-347.181204
Nuclear repulsion energy63.683899
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 mPW1PW91/6-31G
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' 3675 3479 19.51 113.23 0.13 0.23
2 A' 2177 2061 115.63 179.53 0.07 0.13
3 A' 2139 2025 246.64 144.22 0.27 0.43
4 A' 1654 1566 49.05 3.34 0.74 0.85
5 A' 976 924 230.96 30.83 0.75 0.85
6 A' 891 843 109.17 29.02 0.70 0.82
7 A' 832 788 32.64 11.70 0.41 0.58
8 A' 693 656 71.90 20.75 0.67 0.81
9 A' 512 485 377.41 0.79 0.07 0.13
10 A" 3800 3597 30.54 64.78 0.75 0.86
11 A" 2193 2076 202.55 82.34 0.75 0.86
12 A" 974 922 1.89 38.17 0.75 0.86
13 A" 956 905 152.31 5.71 0.75 0.86
14 A" 626 593 19.24 5.11 0.75 0.86
15 A" 22 21 0.75 1.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11059.4 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 10468.8 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 mPW1PW91/6-31G
ABC
2.27687 0.40477 0.38999

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 -0.590 0.000
N2 0.000 1.172 0.000
H3 1.363 -1.240 0.000
H4 -0.718 -1.068 1.230
H5 -0.718 -1.068 -1.230
H6 0.031 1.715 -0.845
H7 0.031 1.715 0.845

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76151.51021.50271.50272.45472.4547
N21.76152.77052.65462.65461.00501.0050
H31.51022.77052.42352.42353.35003.3500
H41.50272.65462.42352.46063.55142.9073
H51.50272.65462.42352.46062.90733.5514
H62.45471.00503.35003.55142.90731.6905
H72.45471.00503.35002.90733.55141.6905

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 122.695 Si1 N2 H7 122.695
N2 Si1 H3 115.520 N2 Si1 H4 108.565
N2 Si1 H5 108.565 H3 Si1 H4 107.101
H3 Si1 H5 107.101 H4 Si1 H5 109.912
H6 N2 H7 114.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.736      
2 N -1.026      
3 H -0.141      
4 H -0.121      
5 H -0.121      
6 H 0.336      
7 H 0.336      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.094 1.000 0.000 1.004
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.333 0.575 0.000
y 0.575 -19.486 0.000
z 0.000 0.000 -20.486
Traceless
 xyz
x -4.347 0.575 0.000
y 0.575 2.923 0.000
z 0.000 0.000 1.424
Polar
3z2-r22.848
x2-y2-4.846
xy0.575
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.727 -0.110 0.000
y -0.110 4.470 0.000
z 0.000 0.000 4.165


<r2> (average value of r2) Å2
<r2> 44.916
(<r2>)1/2 6.702