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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: QCISD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-329.290938
Energy at 298.15K-329.294094
HF Energy-329.035957
Nuclear repulsion energy50.891339
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(T)/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 3161 3032        
2 A1 2287 2194        
3 A1 1447 1388        
4 A1 971 931        
5 A1 925 887        
6 A2 725 695        
7 B1 777 745        
8 B1 365 350        
9 B2 3253 3120        
10 B2 2312 2218        
11 B2 854 820        
12 B2 481 462        

Unscaled Zero Point Vibrational Energy (zpe) 8778.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 8421.6 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(T)/6-31G*
ABC
3.44597 0.48271 0.42340

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.169
Si2 0.000 0.000 0.558
H3 0.000 0.922 -1.749
H4 0.000 -0.922 -1.749
H5 0.000 1.256 1.350
H6 0.000 -1.256 1.350

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.72661.08971.08972.81392.8139
Si21.72662.48462.48461.48431.4843
H31.08972.48461.84453.11663.7875
H41.08972.48461.84453.78753.1166
H52.81391.48433.11663.78752.5112
H62.81391.48433.78753.11662.5112

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.231 C1 Si2 H6 122.231
Si2 C1 H3 122.189 Si2 C1 H4 122.189
H3 C1 H4 115.621 H5 Si2 H6 115.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability