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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-347.277534
Energy at 298.15K 
HF Energy-347.277534
Nuclear repulsion energy64.830434
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 B1B95/6-311G**
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' 3625 3480 23.59 110.90 0.13 0.23
2 A' 2247 2157 79.58 210.93 0.06 0.11
3 A' 2194 2106 203.28 142.99 0.32 0.48
4 A' 1596 1532 47.91 3.64 0.74 0.85
5 A' 1002 962 250.91 17.79 0.74 0.85
6 A' 918 882 104.43 22.72 0.72 0.84
7 A' 855 821 29.91 11.49 0.40 0.57
8 A' 707 679 58.31 20.99 0.61 0.75
9 A' 378 363 220.24 1.40 0.09 0.16
10 A" 3718 3570 25.41 65.39 0.75 0.86
11 A" 2251 2161 153.93 86.17 0.75 0.86
12 A" 987 948 57.09 27.76 0.75 0.86
13 A" 924 887 87.81 3.61 0.75 0.86
14 A" 635 610 28.00 3.45 0.75 0.86
15 A" 166 159 8.60 1.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11101.4 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10658.5 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 B1B95/6-311G**
ABC
2.30805 0.42331 0.40863

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.016 -0.574 0.000
N2 -0.016 1.147 0.000
H3 1.317 -1.246 0.000
H4 -0.732 -1.028 1.217
H5 -0.732 -1.028 -1.217
H6 0.237 1.658 -0.828
H7 0.237 1.658 0.828

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72091.49191.48341.48342.39442.3944
N21.72092.73852.59322.59321.00591.0059
H31.49192.73852.39292.39293.20693.2069
H41.48342.59322.39292.43333.51282.8823
H51.48342.59322.39292.43332.88233.5128
H62.39441.00593.20693.51282.88231.6569
H72.39441.00593.20692.88233.51281.6569

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 120.557 Si1 N2 H7 120.557
N2 Si1 H3 116.762 N2 Si1 H4 107.828
N2 Si1 H5 107.828 H3 Si1 H4 107.076
H3 Si1 H5 107.076 H4 Si1 H5 110.209
H6 N2 H7 110.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.682      
2 N -0.743      
3 H -0.155      
4 H -0.133      
5 H -0.133      
6 H 0.241      
7 H 0.241      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.768 1.158 0.000 1.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.783 1.925 0.000
y 1.925 -19.985 0.000
z 0.000 0.000 -20.501
Traceless
 xyz
x -3.540 1.925 0.000
y 1.925 2.157 0.000
z 0.000 0.000 1.384
Polar
3z2-r22.767
x2-y2-3.798
xy1.925
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.462 -0.114 0.000
y -0.114 4.904 0.000
z 0.000 0.000 4.748


<r2> (average value of r2) Å2
<r2> 43.623
(<r2>)1/2 6.605