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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-11.488565
Energy at 298.15K-11.491978
HF Energy-11.488565
Nuclear repulsion energy16.075568
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/CEP-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 3330 2990 13.42      
2 A1 2357 2116 47.38      
3 A1 1531 1375 13.51      
4 A1 1044 938 38.10      
5 A1 993 892 17.13      
6 A2 781 702 0.00      
7 B1 882 792 65.71      
8 B1 531 477 22.03      
9 B2 3421 3072 6.68      
10 B2 2366 2125 137.60      
11 B2 901 809 84.04      
12 B2 501 450 8.53      

Unscaled Zero Point Vibrational Energy (zpe) 9319.2 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 8368.6 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/CEP-31G*
ABC
3.50951 0.49077 0.43056

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.158
Si2 0.000 0.000 0.551
H3 0.000 0.916 -1.737
H4 0.000 -0.916 -1.737
H5 0.000 1.243 1.353
H6 0.000 -1.243 1.353

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70931.08361.08362.80142.8014
Si21.70932.46462.46461.47861.4786
H31.08362.46461.83213.10673.7689
H41.08362.46461.83213.76893.1067
H52.80141.47863.10673.76892.4850
H62.80141.47863.76893.10672.4850

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.825 C1 Si2 H6 122.825
Si2 C1 H3 122.284 Si2 C1 H4 122.284
H3 C1 H4 115.433 H5 Si2 H6 114.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.443      
2 Si 0.009      
3 H 0.190      
4 H 0.190      
5 H 0.027      
6 H 0.027      


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 1.032 1.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.045 0.000 0.000
y 0.000 -19.064 0.000
z 0.000 0.000 -18.737
Traceless
 xyz
x -3.144 0.000 0.000
y 0.000 1.326 0.000
z 0.000 0.000 1.818
Polar
3z2-r23.635
x2-y2-2.980
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.193 0.000 0.000
y 0.000 3.850 0.000
z 0.000 0.000 7.968


<r2> (average value of r2) Å2
<r2> 33.498
(<r2>)1/2 5.788