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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/STO-3G
 hartrees
Energy at 0K-326.038790
Energy at 298.15K-326.042026
HF Energy-326.038790
Nuclear repulsion energy52.207588
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 B3PW91/STO-3G
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 3418 3025 17.70      
2 A1 2673 2366 0.03      
3 A1 1612 1426 1.80      
4 A1 1144 1013 24.80      
5 A1 1045 925 49.99      
6 A2 889 787 0.00      
7 B1 864 765 11.12      
8 B1 393 348 34.73      
9 B2 3570 3159 0.01      
10 B2 2732 2418 14.69      
11 B2 970 859 63.71      
12 B2 569 503 13.52      

Unscaled Zero Point Vibrational Energy (zpe) 9939.3 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 8796.3 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 B3PW91/STO-3G
ABC
3.60421 0.51072 0.44734

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.130
Si2 0.000 0.000 0.543
H3 0.000 0.915 -1.722
H4 0.000 -0.915 -1.722
H5 0.000 1.218 1.314
H6 0.000 -1.218 1.314

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.67271.09021.09022.73062.7306
Si21.67272.44302.44301.44151.4415
H31.09022.44301.83043.05153.7107
H41.09022.44301.83043.71073.0515
H52.73061.44153.05153.71072.4355
H62.73061.44153.71073.05152.4355

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.354 C1 Si2 H6 122.354
Si2 C1 H3 122.916 Si2 C1 H4 122.916
H3 C1 H4 114.168 H5 Si2 H6 115.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.413      
2 Si 0.504      
3 H 0.062      
4 H 0.062      
5 H -0.108      
6 H -0.108      


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 0.835 0.835
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.290 0.000 0.000
y 0.000 -18.452 0.000
z 0.000 0.000 -18.898
Traceless
 xyz
x 0.386 0.000 0.000
y 0.000 0.141 0.000
z 0.000 0.000 -0.527
Polar
3z2-r2-1.054
x2-y20.163
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.804 0.000 0.000
y 0.000 2.251 0.000
z 0.000 0.000 4.189


<r2> (average value of r2) Å2
<r2> 37.396
(<r2>)1/2 6.115