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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-327.580912
Energy at 298.15K-327.584259
HF Energy-327.391500
Nuclear repulsion energy51.215896
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 CISD/3-21G*
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 3169 2961 2.02      
2 A1 2361 2206 33.40      
3 A1 1500 1402 3.84      
4 A1 1027 960 19.97      
5 A1 968 905 38.58      
6 A2 759 709 0.00      
7 B1 857 801 51.92      
8 B1 461 431 25.34      
9 B2 3252 3038 1.30      
10 B2 2380 2224 99.21      
11 B2 886 828 78.30      
12 B2 508 475 7.54      

Unscaled Zero Point Vibrational Energy (zpe) 9063.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8469.1 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 CISD/3-21G*
ABC
3.49649 0.48921 0.42917

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.159
Si2 0.000 0.000 0.553
H3 0.000 0.918 -1.742
H4 0.000 -0.918 -1.742
H5 0.000 1.245 1.346
H6 0.000 -1.245 1.346

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.71281.08721.08722.79802.7980
Si21.71282.47252.47251.47601.4760
H31.08722.47251.83543.10613.7706
H41.08722.47251.83543.77063.1061
H52.79801.47603.10613.77062.4898
H62.79801.47603.77063.10612.4898

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.496 C1 Si2 H6 122.496
Si2 C1 H3 122.430 Si2 C1 H4 122.430
H3 C1 H4 115.140 H5 Si2 H6 115.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability