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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-527.403835
Energy at 298.15K-527.404736
HF Energy-526.753666
Nuclear repulsion energy88.841915
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/6-311G**
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' 1974 1974 528.58      
2 A' 903 903 62.00      
3 A' 538 538 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 1706.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1706.8 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 MP3=FULL/6-311G**
ABC
7.65057 0.22124 0.21502

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 0.000
S2 -0.506 -0.879 0.000
O3 1.012 1.220 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.57721.1796
S21.57722.5910
O31.17962.5910

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 139.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability