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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: PBEPBE/6-31G*

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/6-31G*
 hartrees
Energy at 0K-329.705287
Energy at 298.15K-329.708410
HF Energy-329.705287
Nuclear repulsion energy50.857469
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/6-31G*
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 3108 3064 0.13      
2 A1 2212 2181 37.73      
3 A1 1372 1352 5.54      
4 A1 963 950 14.48      
5 A1 899 886 30.29      
6 A2 714 704 0.00      
7 B1 747 736 46.86      
8 B1 389 383 15.50      
9 B2 3198 3153 0.20      
10 B2 2240 2208 114.81      
11 B2 816 804 70.99      
12 B2 459 452 3.05      

Unscaled Zero Point Vibrational Energy (zpe) 8558.1 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8435.7 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 PBEPBE/6-31G*
ABC
3.42447 0.48358 0.42375

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.166
Si2 0.000 0.000 0.556
H3 0.000 0.925 -1.751
H4 0.000 -0.925 -1.751
H5 0.000 1.259 1.358
H6 0.000 -1.259 1.358

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72251.09441.09442.82142.8214
Si21.72252.48542.48541.49311.4931
H31.09442.48541.85103.12683.7998
H41.09442.48541.85103.79983.1268
H52.82141.49313.12683.79982.5185
H62.82141.49313.79983.12682.5185

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.502 C1 Si2 H6 122.502
Si2 C1 H3 122.260 Si2 C1 H4 122.260
H3 C1 H4 115.479 H5 Si2 H6 114.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.510      
2 Si 0.182      
3 H 0.183      
4 H 0.183      
5 H -0.019      
6 H -0.019      


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 0.231 0.231
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.809 0.000 0.000
y 0.000 -20.156 0.000
z 0.000 0.000 -19.551
Traceless
 xyz
x -2.956 0.000 0.000
y 0.000 1.024 0.000
z 0.000 0.000 1.932
Polar
3z2-r23.864
x2-y2-2.653
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.859 0.000 0.000
y 0.000 4.535 0.000
z 0.000 0.000 7.620


<r2> (average value of r2) Å2
<r2> 40.211
(<r2>)1/2 6.341