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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-329.932947
Energy at 298.15K-329.936120
HF Energy-329.932947
Nuclear repulsion energy51.091202
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 B97D3/6-311G**
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 3095 3051 1.41      
2 A1 2207 2175 32.97      
3 A1 1368 1348 6.92      
4 A1 967 953 23.77      
5 A1 916 903 25.70      
6 A2 711 701 0.00      
7 B1 744 734 49.01      
8 B1 403 397 24.12      
9 B2 3186 3141 1.36      
10 B2 2231 2199 96.29      
11 B2 823 811 73.24      
12 B2 469 463 5.77      

Unscaled Zero Point Vibrational Energy (zpe) 8559.9 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 8437.5 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 B97D3/6-311G**
ABC
3.46497 0.48747 0.42734

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.162
Si2 0.000 0.000 0.554
H3 0.000 0.921 -1.742
H4 0.000 -0.921 -1.742
H5 0.000 1.251 1.352
H6 0.000 -1.251 1.352

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71631.08801.08802.80832.8083
Si21.71632.47342.47341.48391.4839
H31.08802.47341.84213.11093.7798
H41.08802.47341.84213.77983.1109
H52.80831.48393.11093.77982.5023
H62.80831.48393.77983.11092.5023

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 117.471 C1 Si2 H6 117.471
Si2 C1 H3 121.199 Si2 C1 H4 121.199
H3 C1 H4 117.603 H5 Si2 H6 125.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.566      
2 Si 0.445      
3 H 0.145      
4 H 0.145      
5 H -0.084      
6 H -0.084      


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 0.496 0.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.905 0.000 0.000
y 0.000 -20.593 0.000
z 0.000 0.000 -20.288
Traceless
 xyz
x -2.465 0.000 0.000
y 0.000 1.004 0.000
z 0.000 0.000 1.461
Polar
3z2-r22.922
x2-y2-2.312
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.638 0.000 0.000
y 0.000 5.033 0.000
z 0.000 0.000 8.357


<r2> (average value of r2) Å2
<r2> 40.231
(<r2>)1/2 6.343