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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-329.946259
Energy at 298.15K-329.949495
HF Energy-329.946259
Nuclear repulsion energy51.448191
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 B1B95/6-311G*
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 3160 3029 0.89      
2 A1 2264 2170 36.02      
3 A1 1409 1351 10.42      
4 A1 1004 963 16.18      
5 A1 930 891 37.04      
6 A2 731 701 0.00      
7 B1 773 741 57.38      
8 B1 440 422 31.87      
9 B2 3252 3117 0.65      
10 B2 2284 2190 95.49      
11 B2 837 802 80.67      
12 B2 471 452 5.65      

Unscaled Zero Point Vibrational Energy (zpe) 8777.0 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8413.6 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 B1B95/6-311G*
ABC
3.50731 0.49498 0.43377

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.152
Si2 0.000 0.000 0.549
H3 0.000 0.915 -1.732
H4 0.000 -0.915 -1.732
H5 0.000 1.244 1.345
H6 0.000 -1.244 1.345

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70171.08361.08362.78962.7896
Si21.70172.45832.45831.47621.4762
H31.08362.45831.83083.09443.7588
H41.08362.45831.83083.75883.0944
H52.78961.47623.09443.75882.4873
H62.78961.47623.75883.09442.4873

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.602 C1 Si2 H6 122.602
Si2 C1 H3 122.350 Si2 C1 H4 122.350
H3 C1 H4 115.299 H5 Si2 H6 114.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.804      
2 Si 0.404      
3 H 0.240      
4 H 0.240      
5 H -0.040      
6 H -0.040      


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 0.548 0.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.886 0.000 0.000
y 0.000 -20.432 0.000
z 0.000 0.000 -20.062
Traceless
 xyz
x -2.639 0.000 0.000
y 0.000 1.042 0.000
z 0.000 0.000 1.597
Polar
3z2-r23.194
x2-y2-2.454
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.471 0.000 0.000
y 0.000 4.824 0.000
z 0.000 0.000 8.101


<r2> (average value of r2) Å2
<r2> 39.774
(<r2>)1/2 6.307