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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-328.158965
Energy at 298.15K-328.162121
HF Energy-328.158965
Nuclear repulsion energy 
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 B97D3/3-21G
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 3110 3057 0.95      
2 A1 2178 2141 38.67      
3 A1 1420 1395 4.92      
4 A1 941 925 13.56      
5 A1 876 861 40.01      
6 A2 728 716 0.00      
7 B1 791 777 64.24      
8 B1 372 365 13.68      
9 B2 3205 3151 1.63      
10 B2 2205 2168 121.06      
11 B2 856 842 71.03      
12 B2 469 461 9.89      

Unscaled Zero Point Vibrational Energy (zpe) 8574.8 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 8429.0 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 B97D3/3-21G
ABC
3.39699 0.47295 0.41515

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.183
Si2 0.000 0.000 0.564
H3 0.000 0.925 -1.760
H4 0.000 -0.925 -1.760
H5 0.000 1.267 1.360
H6 0.000 -1.267 1.360

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.74671.09051.09052.84092.8409
Si21.74672.50162.50161.49661.4966
H31.09052.50161.85013.13883.8134
H41.09052.50161.85013.81343.1388
H52.84091.49663.13883.81342.5348
H62.84091.49663.81343.13882.5348

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 116.998 C1 Si2 H6 116.998
Si2 C1 H3 121.291 Si2 C1 H4 121.291
H3 C1 H4 117.418 H5 Si2 H6 126.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.802      
2 Si 0.555      
3 H 0.217      
4 H 0.217      
5 H -0.094      
6 H -0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.159 0.159
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.938 0.000 0.000
y 0.000 -20.776 0.000
z 0.000 0.000 -20.249
Traceless
 xyz
x -2.425 0.000 0.000
y 0.000 0.817 0.000
z 0.000 0.000 1.608
Polar
3z2-r23.216
x2-y2-2.162
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.137 0.000 0.000
y 0.000 4.355 0.000
z 0.000 0.000 7.466


<r2> (average value of r2) Å2
<r2> 40.982
(<r2>)1/2 6.402