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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-870.372532
Energy at 298.15K 
HF Energy-869.861039
Nuclear repulsion energy136.816408
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/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 A' 1098 1053 34.70 50.07 0.52 0.68
2 A' 648 621 16.54 9.89 0.09 0.16
3 A' 354 340 7.52 7.22 0.46 0.63

Unscaled Zero Point Vibrational Energy (zpe) 1050.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1006.9 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/aug-cc-pVDZ
ABC
1.24923 0.15876 0.14086

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.523 0.800 0.000
S2 0.000 0.695 0.000
S3 -0.762 -1.095 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.52702.9685
S21.52701.9453
S32.96851.9453

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 116.993
Electronic energy levels

Electronic state

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