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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-325.226410
Energy at 298.15K-325.229904
HF Energy-325.226410
Nuclear repulsion energy53.165931
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 HF/STO-3G
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 3653 2982 26.88      
2 A1 2883 2354 0.04      
3 A1 1770 1445 2.31      
4 A1 1260 1029 38.56      
5 A1 1150 939 56.13      
6 A2 976 797 0.00      
7 B1 988 807 4.87      
8 B1 528 431 61.51      
9 B2 3808 3109 0.31      
10 B2 2933 2395 16.28      
11 B2 1054 861 78.13      
12 B2 619 505 22.90      

Unscaled Zero Point Vibrational Energy (zpe) 10810.6 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 8826.9 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 HF/STO-3G
ABC
3.74053 0.53029 0.46445

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.107
Si2 0.000 0.000 0.531
H3 0.000 0.900 -1.695
H4 0.000 -0.900 -1.695
H5 0.000 1.194 1.298
H6 0.000 -1.194 1.298

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.63881.07501.07502.68542.6854
Si21.63882.40142.40141.41881.4188
H31.07502.40141.80073.00723.6528
H41.07502.40141.80073.65283.0072
H52.68541.41883.00723.65282.3876
H62.68541.41883.65283.00722.3876

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.708 C1 Si2 H6 122.708
Si2 C1 H3 123.120 Si2 C1 H4 123.120
H3 C1 H4 113.760 H5 Si2 H6 114.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.426      
2 Si 0.639      
3 H 0.039      
4 H 0.039      
5 H -0.146      
6 H -0.146      


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 1.107 1.107
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.064 0.000 0.000
y 0.000 -18.921 0.000
z 0.000 0.000 -19.676
Traceless
 xyz
x 1.235 0.000 0.000
y 0.000 -0.051 0.000
z 0.000 0.000 -1.183
Polar
3z2-r2-2.367
x2-y20.858
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.726 0.000 0.000
y 0.000 2.170 0.000
z 0.000 0.000 4.492


<r2> (average value of r2) Å2
<r2> 36.695
(<r2>)1/2 6.058