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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-11.715000
Energy at 298.15K-11.718228
HF Energy-11.494564
Nuclear repulsion energy15.974286
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/CEP-121G*
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 3017 0.12      
2 A1 2279 2172 33.71      
3 A1 1434 1367 5.28      
4 A1 981 934 32.17      
5 A1 933 889 19.37      
6 A2 743 708 0.00      
7 B1 761 725 52.87      
8 B1 430 410 25.65      
9 B2 3274 3119 0.93      
10 B2 2309 2200 100.39      
11 B2 849 809 73.68      
12 B2 474 451 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 8816.5 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8400.4 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/CEP-121G*
ABC
3.43653 0.48418 0.42438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.168
Si2 0.000 0.000 0.556
H3 0.000 0.924 -1.742
H4 0.000 -0.924 -1.742
H5 0.000 1.257 1.353
H6 0.000 -1.257 1.353

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72401.08801.08802.81722.8172
Si21.72402.47722.47721.48851.4885
H31.08802.47721.84783.11363.7868
H41.08802.47721.84783.78683.1136
H52.81721.48853.11363.78682.5140
H62.81721.48853.78683.11362.5140

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.385 C1 Si2 H6 122.385
Si2 C1 H3 121.875 Si2 C1 H4 121.875
H3 C1 H4 116.250 H5 Si2 H6 115.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability