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All results from a given calculation for OCS (Carbonyl sulfide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-509.949000
Energy at 298.15K-509.948846
Nuclear repulsion energy79.345555
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 LSDA/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 Σ 2137 2110 598.32      
2 Σ 890 879 4.48      
3 Π 509 503 2.71      
3 Π 509 503 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 2022.1 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 1997.2 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 LSDA/6-311G**
B
0.20308

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.523
O2 0.000 0.000 -1.683
S3 0.000 0.000 1.038

Atom - Atom Distances (Å)
  C1 O2 S3
C11.16031.5604
O21.16032.7206
S31.56042.7206

picture of Carbonyl sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.086      
2 O -0.166      
3 S 0.080      


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 0.671 0.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.357 0.000 0.000
y 0.000 -23.357 0.000
z 0.000 0.000 -24.450
Traceless
 xyz
x 0.547 0.000 0.000
y 0.000 0.547 0.000
z 0.000 0.000 -1.093
Polar
3z2-r2-2.186
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.028 0.000 0.000
y 0.000 2.028 0.000
z 0.000 0.000 6.942


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000