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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-329.054232
Energy at 298.15K-329.057705
HF Energy-329.054232
Nuclear repulsion energy51.832011
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/6-31G(2df,p)
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 3297 2986 2.39      
2 A1 2374 2150 40.96      
3 A1 1527 1382 5.85      
4 A1 1074 973 21.35      
5 A1 1012 916 27.59      
6 A2 790 715 0.00      
7 B1 894 810 44.36      
8 B1 565 512 29.70      
9 B2 3384 3064 0.62      
10 B2 2380 2155 112.53      
11 B2 889 805 82.48      
12 B2 514 465 8.68      

Unscaled Zero Point Vibrational Energy (zpe) 9349.8 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8466.3 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/6-31G(2df,p)
ABC
3.57575 0.50221 0.44036

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.144
Si2 0.000 0.000 0.544
H3 0.000 0.908 -1.721
H4 0.000 -0.908 -1.721
H5 0.000 1.231 1.344
H6 0.000 -1.231 1.344

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.68761.07581.07582.77532.7753
Si21.68762.43972.43971.46781.4678
H31.07582.43971.81623.08143.7370
H41.07582.43971.81623.73703.0814
H52.77531.46783.08143.73702.4611
H62.77531.46783.73703.08142.4611

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 123.030 C1 Si2 H6 123.030
Si2 C1 H3 122.427 Si2 C1 H4 122.427
H3 C1 H4 115.147 H5 Si2 H6 113.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.468      
2 Si 0.111      
3 H 0.161      
4 H 0.161      
5 H 0.017      
6 H 0.017      


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 0.746 0.746
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.673 0.000 0.000
y 0.000 -20.566 0.000
z 0.000 0.000 -20.114
Traceless
 xyz
x -2.333 0.000 0.000
y 0.000 0.828 0.000
z 0.000 0.000 1.506
Polar
3z2-r23.012
x2-y2-2.107
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.422 0.000 0.000
y 0.000 4.551 0.000
z 0.000 0.000 7.847


<r2> (average value of r2) Å2
<r2> 39.390
(<r2>)1/2 6.276