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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-329.456340
Energy at 298.15K-329.459634
HF Energy-329.086666
Nuclear repulsion energy51.525861
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 MP2=FULL/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 3207 3045 0.34      
2 A1 2334 2216 33.89      
3 A1 1406 1335 6.36      
4 A1 1002 952 26.38      
5 A1 952 904 27.08      
6 A2 747 710 0.00      
7 B1 781 742 36.06      
8 B1 499 474 30.11      
9 B2 3285 3119 0.12      
10 B2 2352 2233 85.81      
11 B2 831 789 63.04      
12 B2 453 430 7.98      

Unscaled Zero Point Vibrational Energy (zpe) 8925.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8473.8 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 MP2=FULL/cc-pVTZ
ABC
3.55245 0.49459 0.43415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.156
Si2 0.000 0.000 0.549
H3 0.000 0.916 -1.722
H4 0.000 -0.916 -1.722
H5 0.000 1.231 1.348
H6 0.000 -1.231 1.348

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70461.07661.07662.79052.7905
Si21.70462.44832.44831.46801.4680
H31.07662.44831.83163.08643.7464
H41.07662.44831.83163.74643.0864
H52.79051.46803.08643.74642.4622
H62.79051.46803.74643.08642.4622

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 123.008 C1 Si2 H6 123.008
Si2 C1 H3 121.718 Si2 C1 H4 121.718
H3 C1 H4 116.565 H5 Si2 H6 113.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability