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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-329.305146
Energy at 298.15K-329.308429
HF Energy-329.047849
Nuclear repulsion energy51.347366
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/6-31+G**
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 3236 3039 0.15      
2 A1 2379 2235 44.58      
3 A1 1444 1356 4.63      
4 A1 1014 953 59.08      
5 A1 960 902 11.99      
6 A2 748 702 0.00      
7 B1 775 728 49.75      
8 B1 460 432 37.88      
9 B2 3340 3137 0.14      
10 B2 2403 2257 120.24      
11 B2 860 808 82.95      
12 B2 479 450 6.29      

Unscaled Zero Point Vibrational Energy (zpe) 9049.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8499.0 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/6-31+G**
ABC
3.53539 0.49029 0.43058

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.161
Si2 0.000 0.000 0.553
H3 0.000 0.918 -1.732
H4 0.000 -0.918 -1.732
H5 0.000 1.234 1.343
H6 0.000 -1.234 1.343

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71351.08121.08122.79102.7910
Si21.71352.46242.46241.46521.4652
H31.08122.46241.83573.09093.7530
H41.08122.46241.83573.75303.0909
H52.79101.46523.09093.75302.4684
H62.79101.46523.75303.09092.4684

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.616 C1 Si2 H6 122.616
Si2 C1 H3 121.906 Si2 C1 H4 121.906
H3 C1 H4 116.187 H5 Si2 H6 114.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability