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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-329.880045
Energy at 298.15K-329.883287
HF Energy-329.880045
Nuclear repulsion energy51.268959
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 B3PW91/6-31G**
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 3179 3047 0.14      
2 A1 2269 2175 38.05      
3 A1 1404 1345 6.59      
4 A1 996 955 16.21      
5 A1 934 896 30.58      
6 A2 733 703 0.00      
7 B1 785 752 46.59      
8 B1 442 424 20.63      
9 B2 3275 3139 0.08      
10 B2 2292 2197 117.33      
11 B2 837 802 78.04      
12 B2 475 456 4.02      

Unscaled Zero Point Vibrational Energy (zpe) 8810.7 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 8444.2 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 B3PW91/6-31G**
ABC
3.48472 0.49130 0.43059

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.157
Si2 0.000 0.000 0.551
H3 0.000 0.918 -1.737
H4 0.000 -0.918 -1.737
H5 0.000 1.248 1.349
H6 0.000 -1.248 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70881.08591.08592.79942.7994
Si21.70882.46552.46551.48061.4806
H31.08592.46551.83693.10283.7697
H41.08592.46551.83693.76973.1028
H52.79941.48063.10283.76972.4951
H62.79941.48063.76973.10282.4951

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.580 C1 Si2 H6 122.580
Si2 C1 H3 122.241 Si2 C1 H4 122.241
H3 C1 H4 115.518 H5 Si2 H6 114.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.479      
2 Si 0.300      
3 H 0.153      
4 H 0.153      
5 H -0.063      
6 H -0.063      


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 0.374 0.374
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.543 0.000 0.000
y 0.000 -20.098 0.000
z 0.000 0.000 -19.620
Traceless
 xyz
x -2.684 0.000 0.000
y 0.000 0.983 0.000
z 0.000 0.000 1.701
Polar
3z2-r23.403
x2-y2-2.445
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.849 0.000 0.000
y 0.000 4.454 0.000
z 0.000 0.000 7.646


<r2> (average value of r2) Å2
<r2> 39.726
(<r2>)1/2 6.303