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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-326.089015
Energy at 298.15K-326.092235
HF Energy-326.089015
Nuclear repulsion energy52.164230
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 B3LYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3395 3030 13.74      
2 A1 2664 2377 0.22      
3 A1 1613 1440 1.58      
4 A1 1140 1017 30.67      
5 A1 1047 935 49.17      
6 A2 886 790 0.00      
7 B1 864 771 9.70      
8 B1 377 336 36.88      
9 B2 3543 3162 0.18      
10 B2 2722 2429 16.92      
11 B2 971 866 64.55      
12 B2 571 510 15.11      

Unscaled Zero Point Vibrational Energy (zpe) 9896.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 8831.3 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 B3LYP/STO-3G
ABC
3.60665 0.50948 0.44642

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.131
Si2 0.000 0.000 0.543
H3 0.000 0.916 -1.725
H4 0.000 -0.916 -1.725
H5 0.000 1.217 1.315
H6 0.000 -1.217 1.315

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.67471.09131.09132.73232.7323
Si21.67472.44632.44631.44091.4409
H31.09132.44631.83133.05513.7135
H41.09132.44631.83133.71353.0551
H52.73231.44093.05513.71352.4335
H62.73231.44093.71353.05512.4335

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.388 C1 Si2 H6 122.388
Si2 C1 H3 122.963 Si2 C1 H4 122.963
H3 C1 H4 114.073 H5 Si2 H6 115.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.410      
2 Si 0.532      
3 H 0.057      
4 H 0.057      
5 H -0.118      
6 H -0.118      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.851 0.851
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.270 0.000 0.000
y 0.000 -18.584 0.000
z 0.000 0.000 -19.067
Traceless
 xyz
x 0.555 0.000 0.000
y 0.000 0.084 0.000
z 0.000 0.000 -0.640
Polar
3z2-r2-1.279
x2-y20.314
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.808 0.000 0.000
y 0.000 2.263 0.000
z 0.000 0.000 4.231


<r2> (average value of r2) Å2
<r2> 37.504
(<r2>)1/2 6.124