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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-329.975684
Energy at 298.15K-329.978944
HF Energy-329.975684
Nuclear repulsion energy51.338681
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 B3LYP/6-311G*
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 3141 3035 1.67      
2 A1 2263 2187 35.93      
3 A1 1419 1372 9.52      
4 A1 1000 966 24.63      
5 A1 942 910 30.82      
6 A2 733 708 0.00      
7 B1 778 752 55.75      
8 B1 443 428 32.66      
9 B2 3227 3118 1.35      
10 B2 2283 2206 100.50      
11 B2 849 821 81.34      
12 B2 488 472 6.80      

Unscaled Zero Point Vibrational Energy (zpe) 8782.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8486.8 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 B3LYP/6-311G*
ABC
3.50829 0.49204 0.43152

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.156
Si2 0.000 0.000 0.551
H3 0.000 0.916 -1.737
H4 0.000 -0.916 -1.737
H5 0.000 1.243 1.347
H6 0.000 -1.243 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70711.08461.08462.79492.7949
Si21.70712.46482.46481.47621.4762
H31.08462.46481.83133.10193.7649
H41.08462.46481.83133.76493.1019
H52.79491.47623.10193.76492.4863
H62.79491.47623.76493.10192.4863

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.635 C1 Si2 H6 122.635
Si2 C1 H3 122.411 Si2 C1 H4 122.411
H3 C1 H4 115.177 H5 Si2 H6 114.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.788      
2 Si 0.439      
3 H 0.229      
4 H 0.229      
5 H -0.055      
6 H -0.055      


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 0.576 0.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.060 0.000 0.000
y 0.000 -20.697 0.000
z 0.000 0.000 -20.375
Traceless
 xyz
x -2.524 0.000 0.000
y 0.000 1.020 0.000
z 0.000 0.000 1.504
Polar
3z2-r23.007
x2-y2-2.362
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.491 0.000 0.000
y 0.000 4.824 0.000
z 0.000 0.000 8.150


<r2> (average value of r2) Å2
<r2> 40.056
(<r2>)1/2 6.329