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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B2PLYP/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 B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-329.803334
Energy at 298.15K-329.806614
HF Energy-329.704044
Nuclear repulsion energy51.395545
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 B2PLYP/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 3168 3039 0.22      
2 A1 2291 2198 32.41      
3 A1 1406 1349 6.63      
4 A1 996 956 25.68      
5 A1 943 905 23.57      
6 A2 736 707 0.00      
7 B1 777 745 39.34      
8 B1 464 445 23.50      
9 B2 3260 3127 0.04      
10 B2 2312 2218 84.95      
11 B2 836 802 61.54      
12 B2 478 459 7.77      

Unscaled Zero Point Vibrational Energy (zpe) 8833.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8474.6 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 B2PLYP/cc-pVTZ
ABC
3.52630 0.49237 0.43204

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.092
Si2 0.000 0.000 0.529
H3 0.000 0.900 -1.638
H4 0.000 -0.900 -1.638
H5 0.000 1.298 1.210
H6 0.000 -1.298 1.210

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.62081.05311.05312.64252.6425
Si21.62082.34682.34681.46601.4660
H31.05312.34681.80072.87563.5979
H41.05312.34681.80073.59792.8756
H52.64251.46602.87563.59792.5967
H62.64251.46603.59792.87562.5967

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 117.668 C1 Si2 H6 117.668
Si2 C1 H3 121.251 Si2 C1 H4 121.251
H3 C1 H4 117.498 H5 Si2 H6 124.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.466      
2 Si 0.201      
3 H 0.144      
4 H 0.144      
5 H -0.011      
6 H -0.011      


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 0.844 0.844
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.921 0.000 0.000
y 0.000 -20.737 0.000
z 0.000 0.000 -20.506
Traceless
 xyz
x -2.300 0.000 0.000
y 0.000 0.976 0.000
z 0.000 0.000 1.323
Polar
3z2-r22.646
x2-y2-2.184
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.760 0.000 0.000
y 0.000 5.407 0.000
z 0.000 0.000 8.457


<r2> (average value of r2) Å2
<r2> 40.001
(<r2>)1/2 6.325