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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-329.905508
Energy at 298.15K-329.908760
HF Energy-329.905508
Nuclear repulsion energy51.327957
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 B3PW91/6-311G*
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 3149 3032 1.09      
2 A1 2256 2172 35.40      
3 A1 1410 1357 11.05      
4 A1 1002 965 18.70      
5 A1 935 900 33.24      
6 A2 732 705 0.00      
7 B1 774 745 59.55      
8 B1 448 431 31.20      
9 B2 3240 3119 0.54      
10 B2 2276 2191 93.72      
11 B2 842 811 81.75      
12 B2 480 462 5.38      

Unscaled Zero Point Vibrational Energy (zpe) 8771.9 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 8444.7 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 B3PW91/6-311G*
ABC
3.49267 0.49262 0.43172

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.155
Si2 0.000 0.000 0.550
H3 0.000 0.917 -1.736
H4 0.000 -0.917 -1.736
H5 0.000 1.246 1.349
H6 0.000 -1.246 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70571.08551.08552.79712.7971
Si21.70572.46362.46361.48031.4803
H31.08552.46361.83403.10253.7680
H41.08552.46361.83403.76803.1025
H52.79711.48033.10253.76802.4930
H62.79711.48033.76803.10252.4930

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.641 C1 Si2 H6 122.641
Si2 C1 H3 122.356 Si2 C1 H4 122.356
H3 C1 H4 115.289 H5 Si2 H6 114.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.820      
2 Si 0.401      
3 H 0.245      
4 H 0.245      
5 H -0.036      
6 H -0.036      


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 0.581 0.581
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.920 0.000 0.000
y 0.000 -20.395 0.000
z 0.000 0.000 -20.049
Traceless
 xyz
x -2.698 0.000 0.000
y 0.000 1.089 0.000
z 0.000 0.000 1.609
Polar
3z2-r23.218
x2-y2-2.525
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.491 0.000 0.000
y 0.000 4.818 0.000
z 0.000 0.000 8.140


<r2> (average value of r2) Å2
<r2> 39.897
(<r2>)1/2 6.316