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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: PBEPBE/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 PBEPBE/STO-3G
 hartrees
Energy at 0K-325.862027
Energy at 298.15K-325.865149
HF Energy-325.862027
Nuclear repulsion energy51.807448
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/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 3335 3047 13.89      
2 A1 2596 2372 0.31      
3 A1 1566 1431 1.38      
4 A1 1108 1012 24.10      
5 A1 1013 926 47.09      
6 A2 862 788 0.00      
7 B1 823 752 11.56      
8 B1 334 306 29.64      
9 B2 3485 3184 0.06      
10 B2 2657 2427 16.49      
11 B2 946 864 58.94      
12 B2 552 505 11.90      

Unscaled Zero Point Vibrational Energy (zpe) 9638.7 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 8805.9 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/STO-3G
ABC
3.54956 0.50271 0.44035

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.139
Si2 0.000 0.000 0.547
H3 0.000 0.922 -1.735
H4 0.000 -0.922 -1.735
H5 0.000 1.228 1.323
H6 0.000 -1.228 1.323

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.68671.09711.09712.75102.7510
Si21.68672.46092.46091.45191.4519
H31.09712.46091.84333.07243.7369
H41.09712.46091.84333.73693.0724
H52.75101.45193.07243.73692.4550
H62.75101.45193.73693.07242.4550

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.278 C1 Si2 H6 122.278
Si2 C1 H3 122.851 Si2 C1 H4 122.851
H3 C1 H4 114.298 H5 Si2 H6 115.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.400      
2 Si 0.472      
3 H 0.064      
4 H 0.064      
5 H -0.100      
6 H -0.100      


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 0.770 0.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.355 0.000 0.000
y 0.000 -18.373 0.000
z 0.000 0.000 -18.752
Traceless
 xyz
x 0.207 0.000 0.000
y 0.000 0.181 0.000
z 0.000 0.000 -0.388
Polar
3z2-r2-0.776
x2-y20.018
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.826 0.000 0.000
y 0.000 2.291 0.000
z 0.000 0.000 4.158


<r2> (average value of r2) Å2
<r2> 37.761
(<r2>)1/2 6.145