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All results from a given calculation for SSO (Disulfur monoxide)

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-870.756327
Energy at 298.15K 
HF Energy-869.950641
Nuclear repulsion energy141.048605
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 MP2=FULL/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1171 1120 75.64 33.32 0.47 0.64
2 A' 697 667 29.31 20.43 0.07 0.13
3 A' 379 362 7.46 5.80 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 1123.1 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1074.2 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 MP2=FULL/aug-cc-pVQZ
ABC
1.37371 0.16719 0.14905

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.466 0.804 0.000
S2 0.000 0.671 0.000
S3 -0.733 -1.073 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47232.8912
S21.47231.8916
S32.89121.8916

picture of Disulfur monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 S2 S3 117.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability