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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: mPW1PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-328.179145
Energy at 298.15K-328.182430
HF Energy-328.179145
Nuclear repulsion energy50.810308
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 mPW1PW91/3-21G
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 3189 3044 0.03      
2 A1 2238 2137 35.84      
3 A1 1452 1386 8.04      
4 A1 991 946 8.28      
5 A1 903 862 44.21      
6 A2 753 719 0.00      
7 B1 841 803 76.99      
8 B1 442 422 18.22      
9 B2 3287 3137 0.04      
10 B2 2263 2160 113.90      
11 B2 878 838 79.42      
12 B2 483 461 10.11      

Unscaled Zero Point Vibrational Energy (zpe) 8859.4 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 8457.2 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 mPW1PW91/3-21G
ABC
3.43796 0.48065 0.42170

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.173
Si2 0.000 0.000 0.559
H3 0.000 0.920 -1.747
H4 0.000 -0.920 -1.747
H5 0.000 1.259 1.352
H6 0.000 -1.259 1.352

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.73171.08521.08522.82162.8216
Si21.73172.48332.48331.48821.4882
H31.08522.48331.84093.11833.7894
H41.08522.48331.84093.78943.1183
H52.82161.48823.11833.78942.5182
H62.82161.48823.78943.11832.5182

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.216 C1 Si2 H6 122.216
Si2 C1 H3 121.980 Si2 C1 H4 121.980
H3 C1 H4 116.040 H5 Si2 H6 115.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.868      
2 Si 0.590      
3 H 0.237      
4 H 0.237      
5 H -0.098      
6 H -0.098      


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 0.248 0.248
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.956 0.000 0.000
y 0.000 -20.738 0.000
z 0.000 0.000 -20.231
Traceless
 xyz
x -2.472 0.000 0.000
y 0.000 0.856 0.000
z 0.000 0.000 1.616
Polar
3z2-r23.232
x2-y2-2.219
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.071 0.000 0.000
y 0.000 4.263 0.000
z 0.000 0.000 7.459


<r2> (average value of r2) Å2
<r2> 40.565
(<r2>)1/2 6.369