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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-329.087997
Energy at 298.15K-329.091476
HF Energy-329.087997
Nuclear repulsion energy51.734226
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 HF/aug-cc-pVTZ
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 3284 2990 1.79      
2 A1 2368 2156 47.57      
3 A1 1520 1383 11.69      
4 A1 1064 968 34.95      
5 A1 1003 913 21.13      
6 A2 779 709 0.00      
7 B1 882 803 55.52      
8 B1 577 526 26.74      
9 B2 3368 3066 0.25      
10 B2 2375 2162 105.34      
11 B2 887 807 73.93      
12 B2 514 468 11.46      

Unscaled Zero Point Vibrational Energy (zpe) 9309.3 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 8475.2 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 HF/aug-cc-pVTZ
ABC
3.57573 0.49946 0.43824

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.148
Si2 0.000 0.000 0.545
H3 0.000 0.908 -1.722
H4 0.000 -0.908 -1.722
H5 0.000 1.231 1.347
H6 0.000 -1.231 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.69321.07401.07402.78232.7823
Si21.69322.44202.44201.46901.4690
H31.07402.44201.81593.08593.7407
H41.07402.44201.81593.74073.0859
H52.78231.46903.08593.74072.4613
H62.78231.46903.74073.08592.4613

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 123.095 C1 Si2 H6 123.095
Si2 C1 H3 122.289 Si2 C1 H4 122.289
H3 C1 H4 115.422 H5 Si2 H6 113.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.154      
2 Si 0.315      
3 H 0.488      
4 H 0.488      
5 H -0.069      
6 H -0.069      


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 1.121 1.121
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.322 0.000 0.000
y 0.000 -20.942 0.000
z 0.000 0.000 -20.602
Traceless
 xyz
x -2.551 0.000 0.000
y 0.000 1.020 0.000
z 0.000 0.000 1.530
Polar
3z2-r23.061
x2-y2-2.380
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.325 0.000 0.000
y 0.000 5.761 0.000
z 0.000 0.000 8.928


<r2> (average value of r2) Å2
<r2> 39.810
(<r2>)1/2 6.310