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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-329.745158
Energy at 298.15K-329.748321
HF Energy-329.745158
Nuclear repulsion energy50.973180
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 3085 3057 0.12      
2 A1 2197 2177 27.71      
3 A1 1344 1332 8.44      
4 A1 966 957 15.53      
5 A1 903 895 29.58      
6 A2 708 702 0.00      
7 B1 739 732 52.83      
8 B1 412 408 22.79      
9 B2 3178 3149 0.09      
10 B2 2223 2203 81.85      
11 B2 810 803 71.70      
12 B2 461 457 4.37      

Unscaled Zero Point Vibrational Energy (zpe) 8513.4 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 8435.9 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
3.43456 0.48601 0.42576

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 0.554
H3 0.000 0.925 -1.744
H4 0.000 -0.925 -1.744
H5 0.000 1.257 1.355
H6 0.000 -1.257 1.355

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71861.09191.09192.81552.8155
Si21.71862.47802.47801.49031.4903
H31.09192.47801.84993.11743.7905
H41.09192.47801.84993.79053.1174
H52.81551.49033.11743.79052.5136
H62.81551.49033.79053.11742.5136

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.506 C1 Si2 H6 122.506
Si2 C1 H3 122.103 Si2 C1 H4 122.103
H3 C1 H4 115.794 H5 Si2 H6 114.988
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 -0.574      
2 Si 0.398      
3 H 0.153      
4 H 0.153      
5 H -0.065      
6 H -0.065      


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 0.478 0.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.055 0.000 0.000
y 0.000 -20.532 0.000
z 0.000 0.000 -20.198
Traceless
 xyz
x -2.690 0.000 0.000
y 0.000 1.094 0.000
z 0.000 0.000 1.595
Polar
3z2-r23.191
x2-y2-2.523
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.640 0.000 0.000
y 0.000 5.104 0.000
z 0.000 0.000 8.367


<r2> (average value of r2) Å2
<r2> 40.345
(<r2>)1/2 6.352