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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-329.295959
Energy at 298.15K-329.299294
HF Energy-329.065470
Nuclear repulsion energy51.445489
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/6-311G*
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 3200 2973 0.95      
2 A1 2306 2143 35.22      
3 A1 1466 1362 9.12      
4 A1 1026 953 18.23      
5 A1 964 896 38.68      
6 A2 752 699 0.00      
7 B1 813 755 56.54      
8 B1 480 446 36.65      
9 B2 3289 3056 0.98      
10 B2 2321 2156 97.77      
11 B2 869 807 84.93      
12 B2 498 463 8.07      

Unscaled Zero Point Vibrational Energy (zpe) 8992.4 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 8354.9 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/6-311G*
ABC
3.52178 0.49432 0.43347

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.153
Si2 0.000 0.000 0.550
H3 0.000 0.914 -1.735
H4 0.000 -0.914 -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
C11.70251.08371.08372.78972.7897
Si21.70252.46032.46031.47401.4740
H31.08372.46031.82873.09763.7593
H41.08372.46031.82873.75933.0976
H52.78971.47403.09763.75932.4809
H62.78971.47403.75933.09762.4809

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.699 C1 Si2 H6 122.699
Si2 C1 H3 122.461 Si2 C1 H4 122.461
H3 C1 H4 115.078 H5 Si2 H6 114.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability