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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: TPSSh/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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-329.954506
Energy at 298.15K-329.957737
HF Energy-329.954506
Nuclear repulsion energy51.380254
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 TPSSh/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 3158 3048 0.79      
2 A1 2280 2200 29.79      
3 A1 1405 1356 3.77      
4 A1 997 962 15.98      
5 A1 936 903 28.06      
6 A2 741 715 0.00      
7 B1 792 765 35.64      
8 B1 429 414 14.60      
9 B2 3248 3134 0.30      
10 B2 2300 2220 83.01      
11 B2 828 799 62.50      
12 B2 465 449 4.48      

Unscaled Zero Point Vibrational Energy (zpe) 8789.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8481.9 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 TPSSh/6-31G(2df,p)
ABC
3.51021 0.49304 0.43232

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.089
Si2 0.000 0.000 0.528
H3 0.000 0.902 -1.639
H4 0.000 -0.902 -1.639
H5 0.000 1.301 1.208
H6 0.000 -1.301 1.208

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.61761.05641.05642.64022.6402
Si21.61762.34742.34741.46761.4676
H31.05642.34741.80462.87473.5998
H41.05642.34741.80463.59982.8747
H52.64021.46762.87473.59982.6012
H62.64021.46763.59982.87472.6012

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 117.600 C1 Si2 H6 117.600
Si2 C1 H3 121.337 Si2 C1 H4 121.337
H3 C1 H4 117.326 H5 Si2 H6 124.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability