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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-329.277857
Energy at 298.15K-329.281103
HF Energy-329.036480
Nuclear repulsion energy51.107724
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 CCD/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 3193 3022 0.55      
2 A1 2302 2179 38.05      
3 A1 1462 1384 3.14      
4 A1 993 940 17.89      
5 A1 944 893 37.40      
6 A2 745 705 0.00      
7 B1 806 763 44.29      
8 B1 421 398 16.94      
9 B2 3284 3109 0.92      
10 B2 2327 2202 113.76      
11 B2 862 816 74.03      
12 B2 488 462 6.53      

Unscaled Zero Point Vibrational Energy (zpe) 8913.4 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8436.5 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 CCD/6-31G*
ABC
3.46031 0.48791 0.42762

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.162
Si2 0.000 0.000 0.554
H3 0.000 0.919 -1.742
H4 0.000 -0.919 -1.742
H5 0.000 1.254 1.347
H6 0.000 -1.254 1.347

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71591.08751.08752.80422.8042
Si21.71592.47392.47391.48311.4831
H31.08752.47391.83893.10723.7770
H41.08752.47391.83893.77703.1072
H52.80421.48313.10723.77702.5072
H62.80421.48313.77703.10722.5072

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.300 C1 Si2 H6 122.300
Si2 C1 H3 122.280 Si2 C1 H4 122.280
H3 C1 H4 115.440 H5 Si2 H6 115.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability