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

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-347.257118
Energy at 298.15K 
HF Energy-347.257118
Nuclear repulsion energy64.093348
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 BLYP/6-311G**
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' 3471 3458 11.22 127.44 0.13 0.23
2 A' 2174 2165 80.35 207.22 0.07 0.13
3 A' 2110 2101 207.00 158.89 0.29 0.45
4 A' 1561 1555 34.87 4.42 0.75 0.86
5 A' 986 983 238.96 18.44 0.74 0.85
6 A' 895 891 92.78 23.00 0.72 0.84
7 A' 811 808 28.70 12.04 0.36 0.53
8 A' 687 684 46.81 25.19 0.57 0.73
9 A' 399 397 203.26 2.16 0.08 0.14
10 A" 3554 3541 12.17 75.32 0.75 0.86
11 A" 2179 2170 152.20 89.31 0.75 0.86
12 A" 964 961 52.07 28.61 0.75 0.86
13 A" 913 909 75.87 3.53 0.75 0.86
14 A" 630 628 31.30 3.75 0.75 0.86
15 A" 176 176 8.90 0.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10754.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 10712.4 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 BLYP/6-311G**
ABC
2.26677 0.41269 0.39878

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.018 -0.582 0.000
N2 -0.018 1.164 0.000
H3 1.318 -1.272 0.000
H4 -0.743 -1.032 1.225
H5 -0.743 -1.032 -1.225
H6 0.271 1.668 -0.835
H7 0.271 1.668 0.835

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74571.50361.49331.49332.41732.4173
N21.74572.77832.61702.61701.01751.0175
H31.50362.77832.40982.40983.23093.2309
H41.49332.61702.40982.45023.54472.9108
H51.49332.61702.40982.45022.91083.5447
H62.41731.01753.23093.54472.91081.6702
H72.41731.01753.23092.91083.54471.6702

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 119.710 Si1 N2 H7 119.710
N2 Si1 H3 117.340 N2 Si1 H4 107.544
N2 Si1 H5 107.544 H3 Si1 H4 107.049
H3 Si1 H5 107.049 H4 Si1 H5 110.246
H6 N2 H7 110.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.682      
2 N -0.686      
3 H -0.161      
4 H -0.139      
5 H -0.139      
6 H 0.221      
7 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.854 1.122 0.000 1.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.127 2.100 0.000
y 2.100 -20.516 0.000
z 0.000 0.000 -20.958
Traceless
 xyz
x -3.390 2.100 0.000
y 2.100 2.027 0.000
z 0.000 0.000 1.363
Polar
3z2-r22.727
x2-y2-3.611
xy2.100
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.673 -0.115 0.000
y -0.115 5.247 0.000
z 0.000 0.000 4.975


<r2> (average value of r2) Å2
<r2> 44.585
(<r2>)1/2 6.677