return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-325.341217
Energy at 298.15K-325.344409
HF Energy-325.223525
Nuclear repulsion energy52.018402
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/STO-3G
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 3443 3002 7.02      
2 A1 2758 2404 0.66      
3 A1 1641 1431 1.53      
4 A1 1133 988 74.59      
5 A1 1066 930 38.43      
6 A2 925 807 0.00      
7 B1 876 763 3.43      
8 B1 328 286 38.52      
9 B2 3593 3133 0.32      
10 B2 2815 2454 15.67      
11 B2 987 861 62.04      
12 B2 571 498 15.68      

Unscaled Zero Point Vibrational Energy (zpe) 10067.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 8778.0 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/STO-3G
ABC
3.60419 0.50505 0.44298

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.138
Si2 0.000 0.000 0.547
H3 0.000 0.922 -1.729
H4 0.000 -0.922 -1.729
H5 0.000 1.212 1.310
H6 0.000 -1.212 1.310

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.68491.09561.09562.73112.7311
Si21.68492.45612.45611.43221.4322
H31.09562.45611.84443.05263.7136
H41.09562.45611.84443.71363.0526
H52.73111.43223.05263.71362.4249
H62.73111.43223.71363.05262.4249

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.162 C1 Si2 H6 122.162
Si2 C1 H3 122.675 Si2 C1 H4 122.675
H3 C1 H4 114.649 H5 Si2 H6 115.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability