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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-527.262816
Energy at 298.15K-527.263695
HF Energy-526.721298
Nuclear repulsion energy86.364329
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/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' 1601 1545        
2 A' 851 822        
3 A' 533 514        

Unscaled Zero Point Vibrational Energy (zpe) 1492.6 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 1440.5 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 MP4=FULL/cc-pVDZ
ABC
6.62077 0.21081 0.20431

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.638 0.000
S2 -0.537 -0.890 0.000
O3 1.074 1.221 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.61901.2221
S21.61902.6551
O31.22212.6551

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 137.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability