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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-329.739769
Energy at 298.15K-329.743010
HF Energy-329.739769
Nuclear repulsion energy51.274209
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 PBE1PBE/6-31G*
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 3198 3039 0.12      
2 A1 2292 2178 42.09      
3 A1 1422 1351 7.31      
4 A1 1003 953 14.11      
5 A1 932 886 34.31      
6 A2 737 701 0.00      
7 B1 792 752 50.51      
8 B1 448 425 22.64      
9 B2 3290 3127 0.02      
10 B2 2314 2199 123.86      
11 B2 841 799 80.96      
12 B2 473 449 4.01      

Unscaled Zero Point Vibrational Energy (zpe) 8870.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8429.4 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 PBE1PBE/6-31G*
ABC
3.48055 0.49173 0.43086

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.157
Si2 0.000 0.000 0.551
H3 0.000 0.918 -1.737
H4 0.000 -0.918 -1.737
H5 0.000 1.249 1.349
H6 0.000 -1.249 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70751.08651.08652.79972.7997
Si21.70752.46542.46541.48201.4820
H31.08652.46541.83703.10383.7711
H41.08652.46541.83703.77113.1038
H52.79971.48203.10383.77112.4974
H62.79971.48203.77113.10382.4974

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.589 C1 Si2 H6 122.589
Si2 C1 H3 122.288 Si2 C1 H4 122.288
H3 C1 H4 115.424 H5 Si2 H6 114.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.578      
2 Si 0.257      
3 H 0.199      
4 H 0.199      
5 H -0.038      
6 H -0.038      


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 0.380 0.380
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.691 0.000 0.000
y 0.000 -20.159 0.000
z 0.000 0.000 -19.617
Traceless
 xyz
x -2.804 0.000 0.000
y 0.000 0.995 0.000
z 0.000 0.000 1.808
Polar
3z2-r23.616
x2-y2-2.533
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.802 0.000 0.000
y 0.000 4.399 0.000
z 0.000 0.000 7.577


<r2> (average value of r2) Å2
<r2> 39.762
(<r2>)1/2 6.306