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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-328.840393
Energy at 298.15K-328.843536
HF Energy-328.840393
Nuclear repulsion energy51.355434
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 LSDA/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 3105 3056 1.86      
2 A1 2197 2162 17.79      
3 A1 1311 1290 8.58      
4 A1 982 967 6.81      
5 A1 890 875 27.11      
6 A2 716 705 0.00      
7 B1 735 724 44.85      
8 B1 428 421 14.58      
9 B2 3204 3153 1.38      
10 B2 2226 2190 57.67      
11 B2 787 774 59.15      
12 B2 438 431 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 8509.8 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 8373.7 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 LSDA/6-31G(2df,p)
ABC
3.43790 0.49627 0.43367

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.150
Si2 0.000 0.000 0.548
H3 0.000 0.925 -1.733
H4 0.000 -0.925 -1.733
H5 0.000 1.256 1.346
H6 0.000 -1.256 1.346

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.69831.09301.09302.79392.7939
Si21.69832.46122.46121.48761.4876
H31.09302.46121.84973.09593.7724
H41.09302.46121.84973.77243.0959
H52.79391.48763.09593.77242.5118
H62.79391.48763.77243.09592.5118

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.411 C1 Si2 H6 122.411
Si2 C1 H3 122.202 Si2 C1 H4 122.202
H3 C1 H4 115.596 H5 Si2 H6 115.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.377      
2 Si -0.104      
3 H 0.166      
4 H 0.166      
5 H 0.074      
6 H 0.074      


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 0.297 0.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.704 0.000 0.000
y 0.000 -19.988 0.000
z 0.000 0.000 -19.442
Traceless
 xyz
x -2.989 0.000 0.000
y 0.000 1.085 0.000
z 0.000 0.000 1.904
Polar
3z2-r23.807
x2-y2-2.716
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.418 0.000 0.000
y 0.000 5.009 0.000
z 0.000 0.000 7.708


<r2> (average value of r2) Å2
<r2> 39.570
(<r2>)1/2 6.290