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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-329.329495
Energy at 298.15K-329.332777
HF Energy-329.053831
Nuclear repulsion energy51.394838
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 MP2/6-31G(2df,p)
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 3214 3035 2.06      
2 A1 2338 2208 26.21      
3 A1 1407 1328 3.91      
4 A1 1003 947 28.46      
5 A1 954 901 21.17      
6 A2 752 710 0.00      
7 B1 777 734 33.88      
8 B1 477 451 24.07      
9 B2 3317 3133 0.48      
10 B2 2358 2227 74.92      
11 B2 837 790 65.85      
12 B2 467 441 4.51      

Unscaled Zero Point Vibrational Energy (zpe) 8950.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8453.3 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 MP2/6-31G(2df,p)
ABC
3.52045 0.49259 0.43213

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.157
Si2 0.000 0.000 0.551
H3 0.000 0.919 -1.730
H4 0.000 -0.919 -1.730
H5 0.000 1.237 1.344
H6 0.000 -1.237 1.344

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70811.08311.08312.79052.7905
Si21.70812.45932.45931.46961.4696
H31.08312.45931.83833.09063.7551
H41.08312.45931.83833.75513.0906
H52.79051.46963.09063.75512.4745
H62.79051.46963.75513.09062.4745

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.662 C1 Si2 H6 122.662
Si2 C1 H3 121.936 Si2 C1 H4 121.936
H3 C1 H4 116.128 H5 Si2 H6 114.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability