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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-329.891955
Energy at 298.15K-329.895181
HF Energy-329.891955
Nuclear repulsion energy51.049945
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 B3PW91/cc-pVDZ
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 3162 3052 0.22      
2 A1 2239 2160 30.47      
3 A1 1363 1316 7.68      
4 A1 985 950 15.38      
5 A1 920 888 26.72      
6 A2 730 705 0.00      
7 B1 759 733 37.49      
8 B1 440 424 21.36      
9 B2 3266 3151 0.16      
10 B2 2261 2182 86.21      
11 B2 824 795 65.22      
12 B2 472 455 5.21      

Unscaled Zero Point Vibrational Energy (zpe) 8710.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8405.1 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 B3PW91/cc-pVDZ
ABC
3.43218 0.48827 0.42746

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.161
Si2 0.000 0.000 0.553
H3 0.000 0.928 -1.740
H4 0.000 -0.928 -1.740
H5 0.000 1.255 1.354
H6 0.000 -1.255 1.354

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71431.09351.09352.81162.8116
Si21.71432.47342.47341.48931.4893
H31.09352.47341.85593.11163.7870
H41.09352.47341.85593.78703.1116
H52.81161.48933.11163.78702.5105
H62.81161.48933.78703.11162.5105

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.560 C1 Si2 H6 122.560
Si2 C1 H3 121.939 Si2 C1 H4 121.939
H3 C1 H4 116.122 H5 Si2 H6 114.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.252      
2 Si 0.179      
3 H 0.066      
4 H 0.066      
5 H -0.029      
6 H -0.029      


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 0.551 0.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.654 0.000 0.000
y 0.000 -20.279 0.000
z 0.000 0.000 -19.890
Traceless
 xyz
x -2.569 0.000 0.000
y 0.000 0.992 0.000
z 0.000 0.000 1.577
Polar
3z2-r23.154
x2-y2-2.375
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.758 0.000 0.000
y 0.000 5.020 0.000
z 0.000 0.000 8.077


<r2> (average value of r2) Å2
<r2> 40.049
(<r2>)1/2 6.328