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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-329.151905
Energy at 298.15K-329.155139
HF Energy-328.995709
Nuclear repulsion energy50.404471
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/SDD
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 3141 3032 2.05      
2 A1 2247 2169 37.88      
3 A1 1454 1403 4.62      
4 A1 978 944 64.15      
5 A1 921 889 18.51      
6 A2 740 714 0.00      
7 B1 806 778 76.66      
8 B1 393 379 36.92      
9 B2 3253 3140 4.79      
10 B2 2271 2193 106.34      
11 B2 903 871 76.22      
12 B2 501 484 10.79      

Unscaled Zero Point Vibrational Energy (zpe) 8803.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8498.3 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/SDD
ABC
3.42786 0.47089 0.41401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.185
Si2 0.000 0.000 0.565
H3 0.000 0.929 -1.767
H4 0.000 -0.929 -1.767
H5 0.000 1.256 1.362
H6 0.000 -1.256 1.362

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.75001.09651.09652.83922.8392
Si21.75002.51052.51051.48691.4869
H31.09652.51051.85823.14583.8161
H41.09652.51051.85823.81613.1458
H52.83921.48693.14583.81612.5113
H62.83921.48693.81613.14582.5113

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.388 C1 Si2 H6 122.388
Si2 C1 H3 122.078 Si2 C1 H4 122.078
H3 C1 H4 115.844 H5 Si2 H6 115.224
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability