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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-329.891933
Energy at 298.15K-329.895060
HF Energy-329.891933
Nuclear repulsion energy 
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 B97D3/6-31G*
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 3115 3054 1.61      
2 A1 2222 2178 44.88      
3 A1 1393 1366 4.28      
4 A1 964 945 22.51      
5 A1 910 892 27.25      
6 A2 716 702 0.00      
7 B1 751 737 43.44      
8 B1 378 370 16.15      
9 B2 3204 3141 1.76      
10 B2 2247 2203 132.39      
11 B2 827 811 72.49      
12 B2 465 456 4.30      

Unscaled Zero Point Vibrational Energy (zpe) 8595.6 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 8427.1 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 B97D3/6-31G*
ABC
3.45355 0.48524 0.42546

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.165
Si2 0.000 0.000 0.555
H3 0.000 0.922 -1.748
H4 0.000 -0.922 -1.748
H5 0.000 1.254 1.354
H6 0.000 -1.254 1.354

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71991.09071.09072.81352.8135
Si21.71992.48062.48061.48661.4866
H31.09072.48061.84373.11943.7886
H41.09072.48061.84373.78863.1194
H52.81351.48663.11943.78862.5075
H62.81351.48663.78863.11942.5075

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 117.400 C1 Si2 H6 117.400
Si2 C1 H3 121.187 Si2 C1 H4 121.187
H3 C1 H4 117.626 H5 Si2 H6 125.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.502      
2 Si 0.225      
3 H 0.175      
4 H 0.175      
5 H -0.037      
6 H -0.037      


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 0.268 0.268
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.648 0.000 0.000
y 0.000 -20.206 0.000
z 0.000 0.000 -19.656
Traceless
 xyz
x -2.717 0.000 0.000
y 0.000 0.946 0.000
z 0.000 0.000 1.771
Polar
3z2-r23.542
x2-y2-2.442
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.882 0.000 0.000
y 0.000 4.485 0.000
z 0.000 0.000 7.613


<r2> (average value of r2) Å2
<r2> 40.088
(<r2>)1/2 6.331