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

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-527.216180
Energy at 298.15K-527.217068
HF Energy-526.729908
Nuclear repulsion energy88.091353
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 MP3=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' 1985 1867 436.58      
2 A' 889 836 56.94      
3 A' 524 493 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 1699.1 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1597.6 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 MP3=FULL/cc-pVDZ
ABC
7.40711 0.21763 0.21142

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 0.000
S2 -0.509 -0.888 0.000
O3 1.018 1.229 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59791.1829
S21.59792.6104
O31.18292.6104

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 139.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability