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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-329.882675
Energy at 298.15K-329.885972
HF Energy-329.882675
Nuclear repulsion energy50.863071
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 mPW1PW91/6-31G
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 3211 3039 0.36      
2 A1 2226 2108 39.96      
3 A1 1450 1372 7.34      
4 A1 981 929 9.94      
5 A1 897 849 36.73      
6 A2 756 715 0.00      
7 B1 849 804 78.99      
8 B1 451 427 12.19      
9 B2 3316 3139 0.54      
10 B2 2257 2136 137.61      
11 B2 890 842 80.12      
12 B2 493 467 9.64      

Unscaled Zero Point Vibrational Energy (zpe) 8887.7 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 8413.1 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 mPW1PW91/6-31G
ABC
3.42909 0.48251 0.42299

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.170
Si2 0.000 0.000 0.558
H3 0.000 0.919 -1.745
H4 0.000 -0.919 -1.745
H5 0.000 1.263 1.352
H6 0.000 -1.263 1.352

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72781.08421.08422.82032.8203
Si21.72782.47932.47931.49151.4915
H31.08422.47931.83843.11573.7881
H41.08422.47931.83843.78813.1157
H52.82031.49153.11573.78812.5251
H62.82031.49153.78813.11572.5251

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.170 C1 Si2 H6 122.170
Si2 C1 H3 122.021 Si2 C1 H4 122.021
H3 C1 H4 115.958 H5 Si2 H6 115.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.656      
2 Si 0.443      
3 H 0.192      
4 H 0.192      
5 H -0.086      
6 H -0.086      


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 0.267 0.267
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.918 0.000 0.000
y 0.000 -20.489 0.000
z 0.000 0.000 -19.965
Traceless
 xyz
x -2.691 0.000 0.000
y 0.000 0.952 0.000
z 0.000 0.000 1.739
Polar
3z2-r23.477
x2-y2-2.429
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.535 0.000 0.000
y 0.000 4.447 0.000
z 0.000 0.000 7.741


<r2> (average value of r2) Å2
<r2> 40.385
(<r2>)1/2 6.355