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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-329.954399
Energy at 298.15K-329.957681
HF Energy-329.954399
Nuclear repulsion energy51.411602
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 mPW1PW91/6-311G**
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 3170 3033 0.13      
2 A1 2274 2176 30.13      
3 A1 1397 1337 10.87      
4 A1 1006 962 16.40      
5 A1 940 900 31.38      
6 A2 734 702 0.00      
7 B1 784 750 55.60      
8 B1 469 449 29.56      
9 B2 3264 3123 0.01      
10 B2 2295 2196 86.33      
11 B2 837 801 81.32      
12 B2 477 457 5.07      

Unscaled Zero Point Vibrational Energy (zpe) 8823.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8441.7 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 mPW1PW91/6-311G**
ABC
3.49804 0.49445 0.43322

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.154
Si2 0.000 0.000 0.549
H3 0.000 0.917 -1.731
H4 0.000 -0.917 -1.731
H5 0.000 1.245 1.347
H6 0.000 -1.245 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70301.08361.08362.79322.7932
Si21.70302.45752.45751.47841.4784
H31.08362.45751.83443.09483.7610
H41.08362.45751.83443.76103.0948
H52.79321.47843.09483.76102.4897
H62.79321.47843.76103.09482.4897

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.645 C1 Si2 H6 122.645
Si2 C1 H3 122.173 Si2 C1 H4 122.173
H3 C1 H4 115.654 H5 Si2 H6 114.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.618      
2 Si 0.462      
3 H 0.158      
4 H 0.158      
5 H -0.080      
6 H -0.080      


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 0.622 0.622
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.806 0.000 0.000
y 0.000 -20.393 0.000
z 0.000 0.000 -20.104
Traceless
 xyz
x -2.558 0.000 0.000
y 0.000 1.062 0.000
z 0.000 0.000 1.496
Polar
3z2-r22.993
x2-y2-2.413
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.577 0.000 0.000
y 0.000 4.867 0.000
z 0.000 0.000 8.231


<r2> (average value of r2) Å2
<r2> 39.789
(<r2>)1/2 6.308