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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-329.095142
Energy at 298.15K-329.098625
HF Energy-329.095142
Nuclear repulsion energy51.825764
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 HF/aug-cc-pVQZ
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 3282 2982 1.86      
2 A1 2373 2156 48.05      
3 A1 1522 1383 11.94      
4 A1 1069 971 39.17      
5 A1 1011 918 17.94      
6 A2 778 707 0.00      
7 B1 882 802 55.89      
8 B1 579 526 27.02      
9 B2 3366 3058 0.27      
10 B2 2379 2161 104.71      
11 B2 890 808 74.30      
12 B2 518 471 10.95      

Unscaled Zero Point Vibrational Energy (zpe) 9324.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8471.6 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 HF/aug-cc-pVQZ
ABC
3.58211 0.50155 0.43995

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.145
Si2 0.000 0.000 0.544
H3 0.000 0.907 -1.719
H4 0.000 -0.907 -1.719
H5 0.000 1.229 1.344
H6 0.000 -1.229 1.344

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.68951.07371.07372.77582.7758
Si21.68952.43882.43881.46641.4664
H31.07372.43881.81453.07983.7346
H41.07372.43881.81453.73463.0798
H52.77581.46643.07983.73462.4590
H62.77581.46643.73463.07982.4590

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 123.024 C1 Si2 H6 123.024
Si2 C1 H3 122.333 Si2 C1 H4 122.333
H3 C1 H4 115.334 H5 Si2 H6 113.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.429      
2 Si 1.122      
3 H 0.423      
4 H 0.423      
5 H -0.269      
6 H -0.269      


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 1.130 1.130
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.256 0.000 0.000
y 0.000 -20.922 0.000
z 0.000 0.000 -20.586
Traceless
 xyz
x -2.502 0.000 0.000
y 0.000 0.999 0.000
z 0.000 0.000 1.503
Polar
3z2-r23.007
x2-y2-2.334
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.316 0.000 0.000
y 0.000 5.751 0.000
z 0.000 0.000 8.878


<r2> (average value of r2) Å2
<r2> 39.692
(<r2>)1/2 6.300