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

using model chemistry: PBEPBEultrafine/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-347.071302
Energy at 298.15K 
HF Energy-347.071302
Nuclear repulsion energy64.115495
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/aug-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' 3481 3442 14.38 147.33 0.07 0.14
2 A' 2163 2139 72.25 241.29 0.06 0.11
3 A' 2106 2083 159.76 178.55 0.19 0.32
4 A' 1536 1519 29.90 1.72 0.68 0.81
5 A' 939 929 178.04 2.88 0.74 0.85
6 A' 886 876 77.27 6.19 0.69 0.81
7 A' 808 799 33.37 17.15 0.14 0.25
8 A' 669 662 46.13 6.84 0.48 0.65
9 A' 427 422 153.62 0.32 0.55 0.71
10 A" 3567 3527 20.81 56.21 0.75 0.86
11 A" 2172 2148 122.85 69.38 0.75 0.86
12 A" 937 926 39.51 8.80 0.75 0.86
13 A" 903 893 45.89 0.69 0.75 0.86
14 A" 608 601 26.48 1.32 0.75 0.86
15 A" 181 179 11.59 0.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10691.1 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10571.4 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
2.23747 0.41384 0.40062

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.022 -0.581 0.000
N2 -0.022 1.165 0.000
H3 1.328 -1.248 0.000
H4 -0.746 -1.032 1.230
H5 -0.746 -1.032 -1.230
H6 0.317 1.644 -0.830
H7 0.317 1.644 0.830

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74611.50671.49681.49682.39862.3986
N21.74612.76582.61992.61991.01661.0166
H31.50672.76582.42172.42173.17453.1745
H41.49682.61992.42172.46003.54032.9066
H51.49682.61992.42172.46002.90663.5403
H62.39861.01663.17453.54032.90661.6608
H72.39861.01663.17452.90663.54031.6608

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 118.081 Si1 N2 H7 118.081
N2 Si1 H3 116.293 N2 Si1 H4 107.531
N2 Si1 H5 107.531 H3 Si1 H4 107.474
H3 Si1 H5 107.474 H4 Si1 H5 110.519
H6 N2 H7 109.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.648      
2 N -0.258      
3 H -0.197      
4 H -0.165      
5 H -0.165      
6 H 0.069      
7 H 0.069      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.832 0.905 0.000 1.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.010 2.178 0.000
y 2.178 -21.016 0.000
z 0.000 0.000 -20.877
Traceless
 xyz
x -3.064 2.178 0.000
y 2.178 1.428 0.000
z 0.000 0.000 1.636
Polar
3z2-r23.272
x2-y2-2.994
xy2.178
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.010 -0.150 0.000
y -0.150 6.662 0.000
z 0.000 0.000 5.885


<r2> (average value of r2) Å2
<r2> 44.535
(<r2>)1/2 6.673