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

using model chemistry: MP2=FULL/cc-pV(Q+d)Z

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 MP2=FULL/cc-pV(Q+d)Z
 hartrees
Energy at 0K-472.979557
Energy at 298.15K 
HF Energy-472.418533
Nuclear repulsion energy45.668223
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/cc-pV(Q+d)Z
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 1158 1158 37.30 0.04 0.63 0.77

Unscaled Zero Point Vibrational Energy (zpe) 578.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 578.9 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=FULL/cc-pV(Q+d)Z
B
0.71877

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(Q+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.494
O2 0.000 0.000 -0.989

Atom - Atom Distances (Å)
  S1 O2
S11.4832
O21.4832

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