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

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-346.348470
Energy at 298.15K 
HF Energy-346.348470
Nuclear repulsion energy65.274238
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 HF/6-311+G(3df,2p)
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' 3802 3455 29.23 103.28 0.08 0.16
2 A' 2323 2111 82.87 248.79 0.02 0.05
3 A' 2269 2062 226.21 92.89 0.41 0.59
4 A' 1717 1560 54.27 1.49 0.51 0.67
5 A' 1072 974 250.24 3.03 0.64 0.78
6 A' 1014 921 115.21 6.10 0.74 0.85
7 A' 887 806 65.67 9.68 0.16 0.28
8 A' 763 694 64.64 4.89 0.67 0.80
9 A' 366 332 207.10 0.37 0.18 0.30
10 A" 3891 3536 34.84 48.19 0.75 0.86
11 A" 2311 2100 193.86 58.70 0.75 0.86
12 A" 1067 970 83.85 7.82 0.75 0.86
13 A" 970 882 77.43 1.38 0.75 0.86
14 A" 665 604 22.03 0.99 0.75 0.86
15 A" 168 153 6.09 0.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11642.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10578.5 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 HF/6-311+G(3df,2p)
ABC
2.33867 0.42880 0.41370

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.014 -0.572 0.000
N2 -0.014 1.137 0.000
H3 1.329 -1.197 0.000
H4 -0.715 -1.035 1.213
H5 -0.715 -1.035 -1.213
H6 0.197 1.658 -0.820
H7 0.197 1.658 0.820

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.70961.48171.47551.47552.38512.3851
N21.70962.69352.58522.58520.99380.9938
H31.48172.69352.38252.38253.17883.1788
H41.47552.58522.38252.42603.49522.8699
H51.47552.58522.38252.42602.86993.4952
H62.38510.99383.17883.49522.86991.6404
H72.38510.99383.17882.86993.49521.6404

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 121.556 Si1 N2 H7 121.556
N2 Si1 H3 114.947 N2 Si1 H4 108.296
N2 Si1 H5 108.296 H3 Si1 H4 107.352
H3 Si1 H5 107.352 H4 Si1 H5 110.591
H6 N2 H7 111.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.762      
2 N -0.677      
3 H -0.132      
4 H -0.118      
5 H -0.118      
6 H 0.142      
7 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.604 1.082 0.000 1.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.129 1.599 0.000
y 1.599 -20.415 0.000
z 0.000 0.000 -20.702
Traceless
 xyz
x -3.571 1.599 0.000
y 1.599 2.000 0.000
z 0.000 0.000 1.570
Polar
3z2-r23.141
x2-y2-3.714
xy1.599
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.951 -0.092 0.000
y -0.092 5.302 0.000
z 0.000 0.000 4.906


<r2> (average value of r2) Å2
<r2> 43.454
(<r2>)1/2 6.592