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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-329.282000
Energy at 298.15K-329.285215
HF Energy-329.036321
Nuclear repulsion energy51.029235
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 QCISD/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 3181 3029 1.42      
2 A1 2296 2187 40.14      
3 A1 1457 1388 3.20      
4 A1 986 939 21.38      
5 A1 937 892 31.18      
6 A2 735 700 0.00      
7 B1 795 757 42.51      
8 B1 400 381 16.23      
9 B2 3271 3115 1.38      
10 B2 2320 2209 116.23      
11 B2 859 818 72.00      
12 B2 487 464 6.52      

Unscaled Zero Point Vibrational Energy (zpe) 8862.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8439.3 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 QCISD/6-31G*
ABC
3.45876 0.48590 0.42605

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.164
Si2 0.000 0.000 0.556
H3 0.000 0.920 -1.745
H4 0.000 -0.920 -1.745
H5 0.000 1.253 1.349
H6 0.000 -1.253 1.349

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71981.08821.08822.80852.8085
Si21.71982.47782.47781.48341.4834
H31.08822.47781.84063.11193.7812
H41.08822.47781.84063.78123.1119
H52.80851.48343.11193.78122.5069
H62.80851.48343.78123.11192.5069

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.334 C1 Si2 H6 122.334
Si2 C1 H3 122.253 Si2 C1 H4 122.253
H3 C1 H4 115.495 H5 Si2 H6 115.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability