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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: LSDA/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 LSDA/STO-3G
 hartrees
Energy at 0K-324.969565
Energy at 298.15K-324.972762
HF Energy-324.969565
Nuclear repulsion energy52.129334
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 LSDA/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 3387 3033 24.69      
2 A1 2636 2361 0.12      
3 A1 1560 1397 3.70      
4 A1 1123 1006 15.43      
5 A1 1014 908 43.32      
6 A2 871 780 0.00      
7 B1 843 755 20.26      
8 B1 395 354 24.59      
9 B2 3539 3169 0.98      
10 B2 2698 2416 9.13      
11 B2 948 849 61.36      
12 B2 552 494 8.06      

Unscaled Zero Point Vibrational Energy (zpe) 9782.8 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 8760.5 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 LSDA/STO-3G
ABC
3.57244 0.50995 0.44625

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.132
Si2 0.000 0.000 0.543
H3 0.000 0.919 -1.722
H4 0.000 -0.919 -1.722
H5 0.000 1.224 1.312
H6 0.000 -1.224 1.312

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.67501.09171.09172.73322.7332
Si21.67502.44412.44411.44521.4452
H31.09172.44411.83723.04933.7140
H41.09172.44411.83723.71403.0493
H52.73321.44523.04933.71402.4473
H62.73321.44523.71403.04932.4473

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.149 C1 Si2 H6 122.149
Si2 C1 H3 122.711 Si2 C1 H4 122.711
H3 C1 H4 114.579 H5 Si2 H6 115.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.425      
2 Si 0.417      
3 H 0.081      
4 H 0.081      
5 H -0.076      
6 H -0.076      


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 0.783 0.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.380 0.000 0.000
y 0.000 -18.018 0.000
z 0.000 0.000 -18.341
Traceless
 xyz
x -0.200 0.000 0.000
y 0.000 0.342 0.000
z 0.000 0.000 -0.142
Polar
3z2-r2-0.284
x2-y2-0.362
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.814 0.000 0.000
y 0.000 2.245 0.000
z 0.000 0.000 4.048


<r2> (average value of r2) Å2
<r2> 37.267
(<r2>)1/2 6.105