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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-329.983196
Energy at 298.15K-329.986470
HF Energy-329.983196
Nuclear repulsion energy51.348812
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 3143 3039 0.45      
2 A1 2266 2190 30.58      
3 A1 1401 1354 9.01      
4 A1 997 964 23.24      
5 A1 943 912 27.93      
6 A2 730 706 0.00      
7 B1 782 756 51.96      
8 B1 454 439 30.24      
9 B2 3231 3124 0.39      
10 B2 2288 2212 93.74      
11 B2 841 813 80.08      
12 B2 485 469 6.37      

Unscaled Zero Point Vibrational Energy (zpe) 8780.1 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8488.6 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 B3LYP/6-311G**
ABC
3.50523 0.49236 0.43172

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 0.917 -1.734
H4 0.000 -0.917 -1.734
H5 0.000 1.243 1.347
H6 0.000 -1.243 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70701.08391.08392.79492.7949
Si21.70702.46232.46231.47631.4763
H31.08392.46231.83363.09873.7631
H41.08392.46231.83363.76313.0987
H52.79491.47633.09873.76312.4863
H62.79491.47633.76313.09872.4863

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.637 C1 Si2 H6 122.637
Si2 C1 H3 122.239 Si2 C1 H4 122.239
H3 C1 H4 115.522 H5 Si2 H6 114.726
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 -0.581      
2 Si 0.504      
3 H 0.141      
4 H 0.141      
5 H -0.102      
6 H -0.102      


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 0.599 0.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.938 0.000 0.000
y 0.000 -20.696 0.000
z 0.000 0.000 -20.434
Traceless
 xyz
x -2.373 0.000 0.000
y 0.000 0.990 0.000
z 0.000 0.000 1.383
Polar
3z2-r22.766
x2-y2-2.242
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.581 0.000 0.000
y 0.000 4.906 0.000
z 0.000 0.000 8.258


<r2> (average value of r2) Å2
<r2> 40.025
(<r2>)1/2 6.326