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

using model chemistry: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-871.194766
Energy at 298.15K 
HF Energy-871.024592
Nuclear repulsion energy138.589112
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 B2PLYP=FULL/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 A' 1109 1052 89.36 16.14 0.47 0.64
2 A' 651 618 31.81 20.79 0.25 0.40
3 A' 367 348 10.62 8.88 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 1063.4 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1008.5 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 B2PLYP=FULL/6-31G*
ABC
1.32556 0.16141 0.14389

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.491 0.818 0.000
S2 0.000 0.683 0.000
S3 -0.746 -1.093 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.49742.9419
S21.49741.9262
S32.94191.9262

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 117.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability