return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for OCS (Carbonyl sulfide)

using model chemistry: G2

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 G2
 hartrees
Energy at 0K-510.948002
Energy at 298.15K-510.944177
HF Energy-510.260621
Nuclear repulsion energy79.816302
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 HF/6-31G*
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 2306 2173 1181.39 27.92 0.38 0.55
2 Σ 889 838 46.76 7.97 0.19 0.32
3 Π 567 534 19.77 1.27 0.75 0.86
3 Π 567 534 19.77 1.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2164.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2039.0 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 MP2=FULL/6-31G*
B
0.19988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.521
O2 0.000 0.000 -1.699
S3 0.000 0.000 1.045

Atom - Atom Distances (Å)
  C1 O2 S3
C11.17871.5653
O21.17872.7441
S31.56532.7441

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability