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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-329.367069
Energy at 298.15K-329.370274
HF Energy-329.073574
Nuclear repulsion energy51.152311
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 MP4/6-311G**
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 3149 3054        
2 A1 2330 2259        
3 A1 1409 1367        
4 A1 983 953        
5 A1 943 914        
6 A2 731 709        
7 B1 762 739        
8 B1 401 389        
9 B2 3245 3146        
10 B2 2351 2280        
11 B2 839 814        
12 B2 472 458        

Unscaled Zero Point Vibrational Energy (zpe) 8807.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 8540.7 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 MP4/6-311G**
ABC
3.51444 0.48653 0.42737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

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 0.555
H3 0.000 0.922 -1.742
H4 0.000 -0.922 -1.742
H5 0.000 1.237 1.348
H6 0.000 -1.237 1.348

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71911.08841.08842.80012.8001
Si21.71912.47542.47541.46921.4692
H31.08842.47541.84423.10643.7698
H41.08842.47541.84423.76983.1064
H52.80011.46923.10643.76982.4734
H62.80011.46923.76983.10642.4734

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.673 C1 Si2 H6 122.673
Si2 C1 H3 122.087 Si2 C1 H4 122.087
H3 C1 H4 115.826 H5 Si2 H6 114.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability