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

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-526.922495
Energy at 298.15K-526.923354
HF Energy-526.583318
Nuclear repulsion energy84.282883
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/6-31G
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' 1693 1608 407.64 463.78 0.41 0.58
2 A' 836 794 109.88 61.16 0.40 0.57
3 A' 513 488 2.48 108.85 0.41 0.58

Unscaled Zero Point Vibrational Energy (zpe) 1520.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1444.8 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 MP2=FULL/6-31G
ABC
6.00493 0.20159 0.19504

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.663 0.000
S2 -0.554 -0.908 0.000
O3 1.109 1.235 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.66631.2478
S21.66632.7131
O31.24782.7131

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 136.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability