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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-329.361634
Energy at 298.15K-329.364811
HF Energy-329.060711
Nuclear repulsion energy50.610302
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 CCSD(T)/aug-cc-pVDZ
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 3133 3015        
2 A1 2258 2173        
3 A1 1395 1343        
4 A1 950 914        
5 A1 905 871        
6 A2 712 685        
7 B1 752 724        
8 B1 402 387        
9 B2 3233 3111        
10 B2 2280 2194        
11 B2 829 798        
12 B2 468 451        

Unscaled Zero Point Vibrational Energy (zpe) 8657.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8332.7 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 CCSD(T)/aug-cc-pVDZ
ABC
3.42263 0.47658 0.41833

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.177
Si2 0.000 0.000 0.562
H3 0.000 0.932 -1.757
H4 0.000 -0.932 -1.757
H5 0.000 1.255 1.356
H6 0.000 -1.255 1.356

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.73881.09751.09752.82722.8272
Si21.73882.49912.49911.48551.4855
H31.09752.49911.86353.13013.8047
H41.09752.49911.86353.80473.1301
H52.82721.48553.13013.80472.5103
H62.82721.48553.80473.13012.5103

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.332 C1 Si2 H6 122.332
Si2 C1 H3 121.905 Si2 C1 H4 121.905
H3 C1 H4 116.190 H5 Si2 H6 115.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability