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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-327.581337
Energy at 298.15K-327.584671
HF Energy-327.391356
Nuclear repulsion energy51.154562
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/3-21G*
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 3167 3003 0.02      
2 A1 2375 2251 32.21      
3 A1 1489 1411 2.72      
4 A1 1017 965 34.75      
5 A1 964 914 29.03      
6 A2 765 725 0.00      
7 B1 841 797 51.08      
8 B1 464 440 27.29      
9 B2 3258 3089 0.44      
10 B2 2397 2272 98.42      
11 B2 880 834 76.43      
12 B2 498 473 6.05      

Unscaled Zero Point Vibrational Energy (zpe) 9057.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8586.5 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/3-21G*
ABC
3.49387 0.48751 0.42782

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.162
Si2 0.000 0.000 0.555
H3 0.000 0.921 -1.742
H4 0.000 -0.921 -1.742
H5 0.000 1.243 1.346
H6 0.000 -1.243 1.346

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71721.08771.08772.80002.8000
Si21.71722.47412.47411.47411.4741
H31.08772.47411.84133.10493.7708
H41.08772.47411.84133.77083.1049
H52.80001.47413.10493.77082.4869
H62.80001.47413.77083.10492.4869

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.482 C1 Si2 H6 122.482
Si2 C1 H3 122.176 Si2 C1 H4 122.176
H3 C1 H4 115.647 H5 Si2 H6 115.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability