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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-329.921343
Energy at 298.15K-329.924607
HF Energy-329.921343
Nuclear repulsion energy51.375229
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/cc-pVTZ
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 3155 3033 0.16      
2 A1 2250 2164 31.05      
3 A1 1387 1334 9.22      
4 A1 998 959 17.11      
5 A1 928 892 26.84      
6 A2 730 702 0.00      
7 B1 772 743 43.83      
8 B1 462 444 20.20      
9 B2 3246 3122 0.01      
10 B2 2273 2185 81.91      
11 B2 825 794 61.62      
12 B2 475 456 6.65      

Unscaled Zero Point Vibrational Energy (zpe) 8750.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8414.2 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/cc-pVTZ
ABC
3.49907 0.49345 0.43246

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

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 -1.731
H4 0.000 -0.917 -1.731
H5 0.000 1.245 1.349
H6 0.000 -1.245 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70481.08281.08282.79682.7968
Si21.70482.45822.45821.47951.4795
H31.08282.45821.83373.09793.7633
H41.08282.45821.83373.76333.0979
H52.79681.47953.09793.76332.4896
H62.79681.47953.76333.09792.4896

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.716 C1 Si2 H6 122.716
Si2 C1 H3 122.140 Si2 C1 H4 122.140
H3 C1 H4 115.720 H5 Si2 H6 114.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.436      
2 Si 0.182      
3 H 0.134      
4 H 0.134      
5 H -0.006      
6 H -0.006      


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 0.675 0.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.698 0.000 0.000
y 0.000 -20.422 0.000
z 0.000 0.000 -20.148
Traceless
 xyz
x -2.413 0.000 0.000
y 0.000 1.001 0.000
z 0.000 0.000 1.412
Polar
3z2-r22.824
x2-y2-2.276
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.834 0.000 0.000
y 0.000 5.497 0.000
z 0.000 0.000 8.544


<r2> (average value of r2) Å2
<r2> 39.824
(<r2>)1/2 6.311