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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-329.907604
Energy at 298.15K-329.910901
HF Energy-329.907604
Nuclear repulsion energy51.396463
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 wB97X-D/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 A1 3187 3036 0.69      
2 A1 2261 2154 47.62      
3 A1 1410 1343 11.94      
4 A1 1007 959 25.81      
5 A1 944 899 29.23      
6 A2 736 701 0.00      
7 B1 803 765 65.68      
8 B1 482 459 27.36      
9 B2 3282 3126 0.06      
10 B2 2277 2169 121.10      
11 B2 841 801 86.68      
12 B2 472 450 5.26      

Unscaled Zero Point Vibrational Energy (zpe) 8850.2 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 8430.7 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 wB97X-D/cc-pVDZ
ABC
3.50053 0.49399 0.43290

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.090
Si2 0.000 0.000 0.528
H3 0.000 0.904 -1.637
H4 0.000 -0.904 -1.637
H5 0.000 1.302 1.208
H6 0.000 -1.302 1.208

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.61821.05661.05662.64132.6413
Si21.61822.34642.34641.46881.4688
H31.05662.34641.80782.87303.6002
H41.05662.34641.80783.60022.8730
H52.64131.46882.87303.60022.6038
H62.64131.46883.60022.87302.6038

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 117.578 C1 Si2 H6 117.578
Si2 C1 H3 121.188 Si2 C1 H4 121.188
H3 C1 H4 117.624 H5 Si2 H6 124.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.647      
2 Si 0.440      
3 H 0.178      
4 H 0.178      
5 H -0.074      
6 H -0.074      


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 0.788 0.788
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.091 0.000 0.000
y 0.000 -20.495 0.000
z 0.000 0.000 -20.261
Traceless
 xyz
x -2.713 0.000 0.000
y 0.000 1.181 0.000
z 0.000 0.000 1.533
Polar
3z2-r23.065
x2-y2-2.596
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.774 0.000 0.000
y 0.000 4.763 0.000
z 0.000 0.000 8.815


<r2> (average value of r2) Å2
<r2> 39.919
(<r2>)1/2 6.318