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

using model chemistry: ROMP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-311G*
 hartrees
Energy at 0K-527.267062
Energy at 298.15K-527.268016
HF Energy-526.739383
Nuclear repulsion energy87.837709
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 ROMP2/6-311G*
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' 1739 1739        
2 A' 924 924        
3 A' 622 622        

Unscaled Zero Point Vibrational Energy (zpe) 1642.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1642.2 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 ROMP2/6-311G*
ABC
7.19021 0.21730 0.21093

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 0.000
S2 -0.527 -0.875 0.000
O3 1.053 1.213 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58051.2110
S21.58052.6183
O31.21102.6183

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 139.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.110      
2 S 0.118      
3 O -0.227      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 55.088
(<r2>)1/2 7.422