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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3LYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-329.952312
Energy at 298.15K-329.955562
HF Energy-329.952312
Nuclear repulsion energy51.227977
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/6-31+G**
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 3162 3049 0.89      
2 A1 2272 2190 40.32      
3 A1 1404 1354 8.44      
4 A1 990 955 34.05      
5 A1 938 905 21.17      
6 A2 728 702 0.00      
7 B1 783 755 60.45      
8 B1 444 428 23.44      
9 B2 3253 3136 0.24      
10 B2 2296 2214 117.82      
11 B2 843 812 80.63      
12 B2 481 464 5.24      

Unscaled Zero Point Vibrational Energy (zpe) 8796.7 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 8481.7 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 B3LYP/6-31+G**
ABC
3.49225 0.48970 0.42947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.159
Si2 0.000 0.000 0.553
H3 0.000 0.919 -1.739
H4 0.000 -0.919 -1.739
H5 0.000 1.245 1.347
H6 0.000 -1.245 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71231.08621.08622.79912.7991
Si21.71232.46912.46911.47721.4772
H31.08622.46911.83733.10363.7695
H41.08622.46911.83733.76953.1036
H52.79911.47723.10363.76952.4907
H62.79911.47723.76953.10362.4907

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.538 C1 Si2 H6 122.538
Si2 C1 H3 122.247 Si2 C1 H4 122.247
H3 C1 H4 115.506 H5 Si2 H6 114.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.612      
2 Si 0.432      
3 H 0.161      
4 H 0.161      
5 H -0.071      
6 H -0.071      


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 0.716 0.716
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.359 0.000 0.000
y 0.000 -20.732 0.000
z 0.000 0.000 -20.514
Traceless
 xyz
x -2.736 0.000 0.000
y 0.000 1.204 0.000
z 0.000 0.000 1.532
Polar
3z2-r23.063
x2-y2-2.627
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.937 0.000 0.000
y 0.000 4.809 0.000
z 0.000 0.000 8.898


<r2> (average value of r2) Å2
<r2> 40.264
(<r2>)1/2 6.345