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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-329.738070
Energy at 298.15K-329.741217
HF Energy-329.738070
Nuclear repulsion energy50.959658
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 PBEPBE/6-311G*
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 3079 3047 0.88      
2 A1 2190 2167 32.41      
3 A1 1364 1349 9.15      
4 A1 969 959 16.56      
5 A1 902 893 31.89      
6 A2 711 703 0.00      
7 B1 735 727 57.23      
8 B1 399 395 24.90      
9 B2 3170 3137 0.72      
10 B2 2214 2191 88.35      
11 B2 819 810 73.13      
12 B2 464 459 4.65      

Unscaled Zero Point Vibrational Energy (zpe) 8507.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8419.4 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 PBEPBE/6-311G*
ABC
3.43614 0.48570 0.42555

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.164
Si2 0.000 0.000 0.555
H3 0.000 0.924 -1.747
H4 0.000 -0.924 -1.747
H5 0.000 1.257 1.356
H6 0.000 -1.257 1.356

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71851.09271.09272.81622.8162
Si21.71852.48042.48041.49101.4910
H31.09272.48041.84763.12143.7932
H41.09272.48041.84763.79323.1214
H52.81621.49103.12143.79322.5144
H62.81621.49103.79323.12142.5144

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 122.279 Si2 C1 H4 122.279
H3 C1 H4 115.442 H5 Si2 H6 114.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.771      
2 Si 0.343      
3 H 0.236      
4 H 0.236      
5 H -0.023      
6 H -0.023      


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 0.454 0.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.182 0.000 0.000
y 0.000 -20.524 0.000
z 0.000 0.000 -20.132
Traceless
 xyz
x -2.854 0.000 0.000
y 0.000 1.133 0.000
z 0.000 0.000 1.721
Polar
3z2-r23.442
x2-y2-2.658
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.553 0.000 0.000
y 0.000 5.012 0.000
z 0.000 0.000 8.255


<r2> (average value of r2) Å2
<r2> 40.377
(<r2>)1/2 6.354