return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-329.272810
Energy at 298.15K-329.276073
HF Energy-329.036707
Nuclear repulsion energy51.201317
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 MP3/6-31G*
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 3224 3026 0.40      
2 A1 2326 2183 38.70      
3 A1 1469 1379 3.85      
4 A1 1003 942 20.85      
5 A1 952 894 35.07      
6 A2 752 706 0.00      
7 B1 806 757 46.12      
8 B1 429 403 19.44      
9 B2 3315 3112 0.51      
10 B2 2350 2206 118.09      
11 B2 867 814 76.79      
12 B2 489 459 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 8990.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8438.9 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 MP3/6-31G*
ABC
3.47687 0.48954 0.42912

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.160
Si2 0.000 0.000 0.553
H3 0.000 0.918 -1.738
H4 0.000 -0.918 -1.738
H5 0.000 1.250 1.346
H6 0.000 -1.250 1.346

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71311.08511.08512.80032.8003
Si21.71312.46862.46861.48021.4802
H31.08512.46861.83593.10213.7700
H41.08512.46861.83593.77003.1021
H52.80031.48023.10213.77002.5002
H62.80031.48023.77003.10212.5002

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.377 C1 Si2 H6 122.377
Si2 C1 H3 122.219 Si2 C1 H4 122.219
H3 C1 H4 115.562 H5 Si2 H6 115.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability