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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-329.316402
Energy at 298.15K-329.319664
HF Energy-329.061257
Nuclear repulsion energy50.836675
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/aug-cc-pVDZ
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 3171 3041 0.01      
2 A1 2301 2206 35.35      
3 A1 1392 1335 5.18      
4 A1 976 936 36.82      
5 A1 928 889 19.06      
6 A2 732 702 0.00      
7 B1 757 726 37.38      
8 B1 474 454 22.58      
9 B2 3279 3144 0.11      
10 B2 2321 2226 82.50      
11 B2 833 799 53.11      
12 B2 467 448 9.88      

Unscaled Zero Point Vibrational Energy (zpe) 8814.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8453.4 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/aug-cc-pVDZ
ABC
3.44523 0.48152 0.42248

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.171
Si2 0.000 0.000 0.558
H3 0.000 0.932 -1.746
H4 0.000 -0.932 -1.746
H5 0.000 1.249 1.355
H6 0.000 -1.249 1.355

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72951.09461.09462.81792.8179
Si21.72952.48522.48521.48131.4813
H31.09462.48521.86333.11683.7906
H41.09462.48521.86333.79063.1168
H52.81791.48133.11683.79062.4976
H62.81791.48133.79063.11682.4976

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.534 C1 Si2 H6 122.534
Si2 C1 H3 121.662 Si2 C1 H4 121.662
H3 C1 H4 116.677 H5 Si2 H6 114.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability