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

using model chemistry: PBEPBEultrafine/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-347.068330
Energy at 298.15K 
HF Energy-347.068330
Nuclear repulsion energy64.142321
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 PBEPBEultrafine/cc-pVTZ
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' 3476 3452 12.78 132.08 0.09 0.17
2 A' 2162 2147 73.07 206.01 0.07 0.13
3 A' 2102 2088 165.13 156.30 0.23 0.37
4 A' 1538 1527 27.29 3.42 0.74 0.85
5 A' 948 941 180.62 6.83 0.74 0.85
6 A' 885 879 75.59 12.10 0.73 0.85
7 A' 814 808 22.36 12.17 0.27 0.42
8 A' 675 670 54.67 14.25 0.50 0.66
9 A' 451 448 159.45 1.66 0.17 0.29
10 A" 3564 3539 15.72 65.16 0.75 0.86
11 A" 2170 2155 126.06 75.53 0.75 0.86
12 A" 939 933 37.61 15.51 0.75 0.86
13 A" 910 904 49.04 1.86 0.75 0.86
14 A" 614 610 29.60 1.85 0.75 0.86
15 A" 195 193 13.96 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10720.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 10646.5 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 PBEPBEultrafine/cc-pVTZ
ABC
2.23544 0.41439 0.40139

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.023 -0.579 0.000
N2 -0.023 1.166 0.000
H3 1.321 -1.261 0.000
H4 -0.751 -1.029 1.229
H5 -0.751 -1.029 -1.229
H6 0.336 1.634 -0.829
H7 0.336 1.634 0.829

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74521.50751.49731.49732.39012.3901
N21.74522.77442.61892.61891.01711.0171
H31.50752.77442.42002.42003.16813.1681
H41.49732.61892.42002.45803.53632.9036
H51.49732.61892.42002.45802.90363.5363
H62.39011.01713.16813.53632.90361.6577
H72.39011.01713.16812.90363.53631.6577

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 117.373 Si1 N2 H7 117.373
N2 Si1 H3 116.881 N2 Si1 H4 107.493
N2 Si1 H5 107.493 H3 Si1 H4 107.293
H3 Si1 H5 107.293 H4 Si1 H5 110.339
H6 N2 H7 109.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.210      
2 N -0.313      
3 H -0.073      
4 H -0.042      
5 H -0.042      
6 H 0.130      
7 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.875 1.052 0.000 1.368
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.714 2.239 0.000
y 2.239 -20.738 0.000
z 0.000 0.000 -20.796
Traceless
 xyz
x -2.947 2.239 0.000
y 2.239 1.517 0.000
z 0.000 0.000 1.430
Polar
3z2-r22.860
x2-y2-2.976
xy2.239
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.234 -0.076 0.000
y -0.076 5.901 0.000
z 0.000 0.000 5.417


<r2> (average value of r2) Å2
<r2> 44.348
(<r2>)1/2 6.659