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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-327.488538
Energy at 298.15K-327.491729
HF Energy-327.299650
Nuclear repulsion energy50.152651
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 MP4/3-21G
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 3130 3035        
2 A1 2193 2127        
3 A1 1473 1428        
4 A1 945 916        
5 A1 898 871        
6 A2 738 716        
7 B1 811 787        
8 B1 366 355        
9 B2 3226 3129        
10 B2 2218 2151        
11 B2 884 857        
12 B2 486 471        

Unscaled Zero Point Vibrational Energy (zpe) 8684.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8421.9 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 MP4/3-21G
ABC
3.38940 0.46540 0.40922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.194
Si2 0.000 0.000 0.570
H3 0.000 0.926 -1.769
H4 0.000 -0.926 -1.769
H5 0.000 1.269 1.364
H6 0.000 -1.269 1.364

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.76331.09011.09012.85512.8551
Si21.76332.51542.51541.49711.4971
H31.09012.51541.85143.15183.8254
H41.09012.51541.85143.82543.1518
H52.85511.49713.15183.82542.5382
H62.85511.49713.82543.15182.5382

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.038 C1 Si2 H6 122.038
Si2 C1 H3 121.872 Si2 C1 H4 121.872
H3 C1 H4 116.256 H5 Si2 H6 115.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability