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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-327.567209
Energy at 298.15K-327.570546
HF Energy-327.391299
Nuclear repulsion energy51.126133
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 MP2/3-21G*
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 3012 0.03      
2 A1 2374 2259 32.64      
3 A1 1490 1418 2.67      
4 A1 1017 967 35.30      
5 A1 963 916 28.71      
6 A2 765 727 0.00      
7 B1 840 799 50.82      
8 B1 465 442 27.27      
9 B2 3257 3099 0.47      
10 B2 2396 2279 98.79      
11 B2 882 839 76.15      
12 B2 500 476 6.29      

Unscaled Zero Point Vibrational Energy (zpe) 9057.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8616.3 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 MP2/3-21G*
ABC
3.49268 0.48682 0.42727

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.163
Si2 0.000 0.000 0.555
H3 0.000 0.921 -1.743
H4 0.000 -0.921 -1.743
H5 0.000 1.244 1.347
H6 0.000 -1.244 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71841.08791.08792.80162.8016
Si21.71842.47562.47561.47451.4745
H31.08792.47561.84133.10683.7726
H41.08792.47561.84133.77263.1068
H52.80161.47453.10683.77262.4876
H62.80161.47453.77263.10682.4876

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.485 C1 Si2 H6 122.485
Si2 C1 H3 122.192 Si2 C1 H4 122.192
H3 C1 H4 115.616 H5 Si2 H6 115.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability