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

using model chemistry: B2PLYP/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-347.081785
Energy at 298.15K 
HF Energy-346.982156
Nuclear repulsion energy63.924034
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 B2PLYP/daug-cc-pVDZ
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' 3560 3560 14.02 143.63 0.07 0.12
2 A' 2241 2241 74.49 245.05 0.05 0.09
3 A' 2192 2192 168.05 160.52 0.21 0.34
4 A' 1584 1584 29.81 1.50 0.57 0.73
5 A' 980 980 196.04 3.63 0.71 0.83
6 A' 938 938 97.01 5.86 0.73 0.85
7 A' 804 804 47.89 16.30 0.13 0.23
8 A' 700 700 57.28 6.95 0.45 0.62
9 A' 451 451 158.12 0.34 0.56 0.72
10 A" 3658 3658 19.71 54.25 0.75 0.86
11 A" 2248 2248 136.68 64.66 0.75 0.86
12 A" 983 983 55.86 8.57 0.75 0.86
13 A" 941 941 44.61 0.91 0.75 0.86
14 A" 630 630 31.19 1.47 0.75 0.86
15 A" 197 197 12.59 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11052.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11052.5 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 B2PLYP/daug-cc-pVDZ
ABC
2.24946 0.40865 0.39606

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.023 -0.587 0.000
N2 -0.023 1.175 0.000
H3 1.327 -1.234 0.000
H4 -0.744 -1.031 1.225
H5 -0.744 -1.031 -1.225
H6 0.324 1.648 -0.827
H7 0.324 1.648 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76231.49711.48861.48862.40882.4088
N21.76232.76152.62372.62371.01401.0140
H31.49712.76152.41442.41443.16203.1620
H41.48862.62372.41442.44993.53912.9110
H51.48862.62372.41442.44992.91103.5391
H62.40881.01403.16203.53912.91101.6537
H72.40881.01403.16202.91103.53911.6537

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 117.830 Si1 N2 H7 117.830
N2 Si1 H3 115.592 N2 Si1 H4 107.321
N2 Si1 H5 107.321 H3 Si1 H4 107.932
H3 Si1 H5 107.932 H4 Si1 H5 110.749
H6 N2 H7 109.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.341      
2 N -0.618      
3 H 0.279      
4 H 0.398      
5 H 0.398      
6 H -0.058      
7 H -0.058      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.887 0.688 0.000 1.122
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.190 2.251 0.004
y 2.251 -21.330 0.008
z 0.004 0.008 -21.039
Traceless
 xyz
x -3.006 2.251 0.004
y 2.251 1.285 0.008
z 0.004 0.008 1.721
Polar
3z2-r23.442
x2-y2-2.861
xy2.251
xz0.004
yz0.008


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.735 -0.135 -0.000
y -0.135 6.333 -0.001
z -0.000 -0.001 5.611


<r2> (average value of r2) Å2
<r2> 44.887
(<r2>)1/2 6.700