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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-329.958192
Energy at 298.15K-329.961424
HF Energy-329.958192
Nuclear repulsion energy51.048957
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 B3LYP/cc-pVDZ
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 3149 3054 0.55      
2 A1 2233 2166 29.02      
3 A1 1369 1328 6.22      
4 A1 982 952 19.96      
5 A1 926 898 24.54      
6 A2 733 711 0.00      
7 B1 765 743 33.26      
8 B1 433 420 20.62      
9 B2 3246 3148 0.02      
10 B2 2257 2189 87.30      
11 B2 830 805 63.94      
12 B2 479 464 6.05      

Unscaled Zero Point Vibrational Energy (zpe) 8700.0 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 8439.0 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 B3LYP/cc-pVDZ
ABC
3.43944 0.48781 0.42722

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.162
Si2 0.000 0.000 0.553
H3 0.000 0.927 -1.741
H4 0.000 -0.927 -1.741
H5 0.000 1.254 1.353
H6 0.000 -1.254 1.353

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71541.09351.09352.80982.8098
Si21.71542.47512.47511.48671.4867
H31.09352.47511.85483.11123.7855
H41.09352.47511.85483.78553.1112
H52.80981.48673.11123.78552.5073
H62.80981.48673.78553.11122.5073

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.520 C1 Si2 H6 122.520
Si2 C1 H3 121.994 Si2 C1 H4 121.994
H3 C1 H4 116.011 H5 Si2 H6 114.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.183      
2 Si 0.199      
3 H 0.039      
4 H 0.039      
5 H -0.047      
6 H -0.047      


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 0.540 0.540
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.675 0.000 0.000
y 0.000 -20.488 0.000
z 0.000 0.000 -20.121
Traceless
 xyz
x -2.371 0.000 0.000
y 0.000 0.910 0.000
z 0.000 0.000 1.461
Polar
3z2-r22.922
x2-y2-2.187
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.723 0.000 0.000
y 0.000 5.003 0.000
z 0.000 0.000 8.050


<r2> (average value of r2) Å2
<r2> 40.151
(<r2>)1/2 6.337