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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-329.152055
Energy at 298.15K-329.155351
HF Energy-328.983270
Nuclear repulsion energy50.485954
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 CID/6-31G
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 3200 2993 2.95      
2 A1 2210 2067 43.30      
3 A1 1495 1398 2.90      
4 A1 967 904 24.89      
5 A1 910 851 47.39      
6 A2 756 707 0.00      
7 B1 865 809 62.47      
8 B1 427 399 16.70      
9 B2 3297 3083 2.92      
10 B2 2234 2089 139.13      
11 B2 914 855 75.93      
12 B2 501 469 15.39      

Unscaled Zero Point Vibrational Energy (zpe) 8887.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8311.8 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 CID/6-31G
ABC
3.39778 0.47404 0.41600

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.181
Si2 0.000 0.000 0.563
H3 0.000 0.921 -1.759
H4 0.000 -0.921 -1.759
H5 0.000 1.270 1.359
H6 0.000 -1.270 1.359

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.74441.08761.08762.83982.8398
Si21.74442.49842.49841.49851.4985
H31.08762.49841.84303.13733.8109
H41.08762.49841.84303.81093.1373
H52.83981.49853.13733.81092.5395
H62.83981.49853.81093.13732.5395

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.072 C1 Si2 H6 122.072
Si2 C1 H3 122.089 Si2 C1 H4 122.089
H3 C1 H4 115.821 H5 Si2 H6 115.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability