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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-329.432266
Energy at 298.15K-329.435553
HF Energy-329.065283
Nuclear repulsion energy51.318261
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/6-311G*
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 3181 3012 0.05      
2 A1 2312 2190 35.44      
3 A1 1435 1359 7.81      
4 A1 1007 954 35.35      
5 A1 957 906 28.84      
6 A2 745 706 0.00      
7 B1 774 733 55.37      
8 B1 465 441 41.98      
9 B2 3279 3106 0.24      
10 B2 2330 2207 96.94      
11 B2 858 813 82.16      
12 B2 484 459 6.40      

Unscaled Zero Point Vibrational Energy (zpe) 8913.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8441.5 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/6-311G*
ABC
3.50904 0.49127 0.43094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.158
Si2 0.000 0.000 0.552
H3 0.000 0.919 -1.735
H4 0.000 -0.919 -1.735
H5 0.000 1.240 1.346
H6 0.000 -1.240 1.346

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.70971.08511.08512.79472.7947
Si21.70972.46432.46431.47311.4731
H31.08512.46431.83823.09793.7626
H41.08512.46431.83823.76263.0979
H52.79471.47313.09793.76262.4808
H62.79471.47313.76263.09792.4808

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.646 C1 Si2 H6 122.646
Si2 C1 H3 122.112 Si2 C1 H4 122.112
H3 C1 H4 115.777 H5 Si2 H6 114.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability