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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B1B95/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 B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-329.961961
Energy at 298.15K-329.965207
HF Energy-329.961961
Nuclear repulsion energy51.489666
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/aug-cc-pVTZ
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 3165 3034 0.13      
2 A1 2258 2164 33.66      
3 A1 1384 1326 9.29      
4 A1 998 956 17.38      
5 A1 920 882 29.97      
6 A2 727 697 0.00      
7 B1 773 741 43.90      
8 B1 461 441 18.81      
9 B2 3255 3120 0.01      
10 B2 2280 2185 81.14      
11 B2 817 783 57.64      
12 B2 461 442 7.52      

Unscaled Zero Point Vibrational Energy (zpe) 8748.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8385.7 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/aug-cc-pVTZ
ABC
3.51407 0.49562 0.43436

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.153
Si2 0.000 0.000 0.549
H3 0.000 0.915 -1.727
H4 0.000 -0.915 -1.727
H5 0.000 1.242 1.345
H6 0.000 -1.242 1.345

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70131.08051.08052.78972.7897
Si21.70132.45302.45301.47561.4756
H31.08052.45301.83013.09003.7542
H41.08052.45301.83013.75423.0900
H52.78971.47563.09003.75422.4841
H62.78971.47563.75423.09002.4841

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.677 C1 Si2 H6 122.677
Si2 C1 H3 122.131 Si2 C1 H4 122.131
H3 C1 H4 115.739 H5 Si2 H6 114.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.162      
2 Si 0.390      
3 H 0.451      
4 H 0.451      
5 H -0.065      
6 H -0.065      


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 0.738 0.738
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.897 0.000 0.000
y 0.000 -20.553 0.000
z 0.000 0.000 -20.238
Traceless
 xyz
x -2.502 0.000 0.000
y 0.000 1.015 0.000
z 0.000 0.000 1.487
Polar
3z2-r22.975
x2-y2-2.345
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.182 0.000 0.000
y 0.000 6.099 0.000
z 0.000 0.000 9.010


<r2> (average value of r2) Å2
<r2> 39.792
(<r2>)1/2 6.308