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All results from a given calculation for SO (Sulfur monoxide)

using model chemistry: MP4=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-472.714979
Energy at 298.15K-472.714964
HF Energy-472.359329
Nuclear repulsion energy43.841760
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 MP4=FULL/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 Σ 1052 1026        

Unscaled Zero Point Vibrational Energy (zpe) 525.8 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 512.8 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 MP4=FULL/aug-cc-pVDZ
B
0.66255

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.515
O2 0.000 0.000 -1.030

Atom - Atom Distances (Å)
  S1 O2
S11.5448
O21.5448

picture of Sulfur monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability