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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3LYP/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 B3LYP/6-31G*
 hartrees
Energy at 0K-329.941729
Energy at 298.15K-329.944961
HF Energy-329.941729
Nuclear repulsion energy51.238306
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/6-31G*
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 3172 3046 0.69      
2 A1 2281 2190 40.50      
3 A1 1427 1370 5.31      
4 A1 994 955 21.53      
5 A1 937 900 30.10      
6 A2 736 707 0.00      
7 B1 791 760 43.96      
8 B1 430 413 20.48      
9 B2 3257 3127 0.67      
10 B2 2305 2214 126.22      
11 B2 845 812 77.98      
12 B2 481 462 4.78      

Unscaled Zero Point Vibrational Energy (zpe) 8827.2 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8476.7 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/6-31G*
ABC
3.49158 0.49020 0.42985

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.158
Si2 0.000 0.000 0.552
H3 0.000 0.918 -1.740
H4 0.000 -0.918 -1.740
H5 0.000 1.246 1.349
H6 0.000 -1.246 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71051.08651.08652.80012.8001
Si21.71052.46922.46921.47941.4794
H31.08652.46921.83503.10683.7718
H41.08652.46921.83503.77183.1068
H52.80011.47943.10683.77182.4928
H62.80011.47943.77183.10682.4928

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.596 C1 Si2 H6 122.596
Si2 C1 H3 122.383 Si2 C1 H4 122.383
H3 C1 H4 115.234 H5 Si2 H6 114.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.502      
2 Si 0.246      
3 H 0.170      
4 H 0.170      
5 H -0.042      
6 H -0.042      


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 0.349 0.349
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.652 0.000 0.000
y 0.000 -20.296 0.000
z 0.000 0.000 -19.768
Traceless
 xyz
x -2.620 0.000 0.000
y 0.000 0.914 0.000
z 0.000 0.000 1.706
Polar
3z2-r23.413
x2-y2-2.356
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.806 0.000 0.000
y 0.000 4.380 0.000
z 0.000 0.000 7.550


<r2> (average value of r2) Å2
<r2> 39.863
(<r2>)1/2 6.314