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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-11.438622
Energy at 298.15K-11.442093
HF Energy-11.438622
Nuclear repulsion energy16.015983
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 3338 3009 12.39      
2 A1 2286 2061 47.45      
3 A1 1542 1390 16.39      
4 A1 1026 925 18.92      
5 A1 934 842 32.76      
6 A2 808 729 0.00      
7 B1 958 864 96.17      
8 B1 529 477 10.23      
9 B2 3444 3105 7.92      
10 B2 2301 2074 171.54      
11 B2 969 874 85.97      
12 B2 533 481 22.37      

Unscaled Zero Point Vibrational Energy (zpe) 9334.1 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 8413.8 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
3.45316 0.48567 0.42578

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 -1.165
Si2 0.000 0.000 0.556
H3 0.000 0.915 -1.742
H4 0.000 -0.915 -1.742
H5 0.000 1.259 1.349
H6 0.000 -1.259 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72111.08141.08142.81192.8119
Si21.72112.47342.47341.48811.4881
H31.08142.47341.82903.11043.7790
H41.08142.47341.82903.77903.1104
H52.81191.48813.11043.77902.5184
H62.81191.48813.77903.11042.5184

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.203 C1 Si2 H6 122.203
Si2 C1 H3 122.253 Si2 C1 H4 122.253
H3 C1 H4 115.494 H5 Si2 H6 115.593
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 -0.564      
2 Si 0.332      
3 H 0.192      
4 H 0.192      
5 H -0.076      
6 H -0.076      


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 0.747 0.747
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.479 0.000 0.000
y 0.000 -19.824 0.000
z 0.000 0.000 -19.588
Traceless
 xyz
x -2.773 0.000 0.000
y 0.000 1.209 0.000
z 0.000 0.000 1.564
Polar
3z2-r23.128
x2-y2-2.655
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.800 0.000 0.000
y 0.000 3.876 0.000
z 0.000 0.000 8.452


<r2> (average value of r2) Å2
<r2> 34.108
(<r2>)1/2 5.840