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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-329.411093
Energy at 298.15K-329.406506
HF Energy-329.037147
Nuclear repulsion energy51.703300
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 CBS-Q
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 3318 3318 3.86      
2 A1 2432 2432 63.37      
3 A1 1544 1544 6.47      
4 A1 1072 1072 27.44      
5 A1 1016 1016 35.65      
6 A2 786 786 0.00      
7 B1 892 892 42.19      
8 B1 546 546 40.17      
9 B2 3405 3405 1.11      
10 B2 2441 2441 173.47      
11 B2 903 903 101.59      
12 B2 513 513 9.53      

Unscaled Zero Point Vibrational Energy (zpe) 9434.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9434.0 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 CBS-Q
ABC
3.47767 0.48777 0.42777

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.147
Si2 0.000 0.000 0.546
H3 0.000 0.910 -1.727
H4 0.000 -0.910 -1.727
H5 0.000 1.231 1.344
H6 0.000 -1.231 1.344

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.69351.07861.07862.77862.7786
Si21.69352.44842.44841.46701.4670
H31.07862.44841.81923.08733.7432
H41.07862.44841.81923.74323.0873
H52.77861.46703.08733.74322.4629
H62.77861.46703.74323.08732.4629

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.920 C1 Si2 H6 122.920
Si2 C1 H3 122.509 Si2 C1 H4 122.509
H3 C1 H4 114.983 H5 Si2 H6 114.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability