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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-329.722647
Energy at 298.15K-329.725765
HF Energy-329.722647
Nuclear repulsion energy50.680418
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 PBEPBE/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3090 3072 0.12      
2 A1 2176 2164 27.12      
3 A1 1314 1306 5.83      
4 A1 952 946 13.63      
5 A1 887 882 25.72      
6 A2 710 706 0.00      
7 B1 723 719 34.32      
8 B1 390 388 15.90      
9 B2 3193 3175 0.06      
10 B2 2204 2191 79.04      
11 B2 800 796 57.03      
12 B2 455 453 4.24      

Unscaled Zero Point Vibrational Energy (zpe) 8447.4 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 8398.4 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 PBEPBE/cc-pVDZ
ABC
3.37423 0.48142 0.42131

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.170
Si2 0.000 0.000 0.557
H3 0.000 0.935 -1.751
H4 0.000 -0.935 -1.751
H5 0.000 1.267 1.361
H6 0.000 -1.267 1.361

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72721.10071.10072.83062.8306
Si21.72722.49042.49041.50041.5004
H31.10072.49041.86973.13003.8123
H41.10072.49041.86973.81233.1300
H52.83061.50043.13003.81232.5335
H62.83061.50043.81233.13002.5335

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.405 C1 Si2 H6 122.405
Si2 C1 H3 121.862 Si2 C1 H4 121.862
H3 C1 H4 116.276 H5 Si2 H6 115.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.193      
2 Si 0.120      
3 H 0.053      
4 H 0.053      
5 H -0.016      
6 H -0.016      


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 0.435 0.435
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.802 0.000 0.000
y 0.000 -20.347 0.000
z 0.000 0.000 -19.924
Traceless
 xyz
x -2.667 0.000 0.000
y 0.000 1.016 0.000
z 0.000 0.000 1.651
Polar
3z2-r23.301
x2-y2-2.455
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.793 0.000 0.000
y 0.000 5.189 0.000
z 0.000 0.000 8.143


<r2> (average value of r2) Å2
<r2> 40.488
(<r2>)1/2 6.363