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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-347.234878
Energy at 298.15K 
HF Energy-347.234878
Nuclear repulsion energy64.553526
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 wB97X-D/6-31+G**
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' 3644 3470 22.08 113.49 0.09 0.17
2 A' 2273 2165 87.90 215.72 0.03 0.06
3 A' 2244 2137 240.95 110.19 0.48 0.65
4 A' 1599 1523 56.61 1.98 0.50 0.67
5 A' 999 951 245.57 15.65 0.74 0.85
6 A' 938 893 108.00 15.85 0.72 0.84
7 A' 842 802 53.86 12.38 0.24 0.38
8 A' 708 675 57.01 13.44 0.59 0.74
9 A' 343 327 246.60 1.42 0.14 0.25
10 A" 3749 3570 37.89 52.74 0.75 0.86
11 A" 2274 2165 191.24 76.79 0.75 0.86
12 A" 998 951 67.73 20.41 0.75 0.86
13 A" 926 882 85.88 3.99 0.75 0.86
14 A" 625 595 20.48 2.98 0.75 0.86
15 A" 150 143 10.70 0.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11155.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10623.8 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 wB97X-D/6-31+G**
ABC
2.29543 0.41899 0.40426

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.015 -0.580 0.000
N2 -0.015 1.152 0.000
H3 1.333 -1.221 0.000
H4 -0.725 -1.036 1.221
H5 -0.725 -1.036 -1.221
H6 0.214 1.672 -0.834
H7 0.214 1.672 0.834

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73161.49231.48441.48442.41182.4118
N21.73162.72892.60462.60461.00891.0089
H31.49232.72892.39972.39973.21183.2118
H41.48442.60462.39972.44133.52672.8924
H51.48442.60462.39972.44132.89243.5267
H62.41181.00893.21183.52672.89241.6679
H72.41181.00893.21182.89243.52671.6679

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 121.009 Si1 N2 H7 121.009
N2 Si1 H3 115.457 N2 Si1 H4 107.923
N2 Si1 H5 107.923 H3 Si1 H4 107.449
H3 Si1 H5 107.449 H4 Si1 H5 110.639
H6 N2 H7 111.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.669      
2 N -0.940      
3 H -0.131      
4 H -0.116      
5 H -0.116      
6 H 0.317      
7 H 0.317      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.703 0.948 0.000 1.180
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.216 1.866 0.000
y 1.866 -20.139 0.000
z 0.000 0.000 -20.443
Traceless
 xyz
x -3.925 1.866 0.000
y 1.866 2.190 0.000
z 0.000 0.000 1.735
Polar
3z2-r23.470
x2-y2-4.077
xy1.866
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.737 -0.179 0.000
y -0.179 5.073 0.000
z 0.000 0.000 4.588


<r2> (average value of r2) Å2
<r2> 44.008
(<r2>)1/2 6.634