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All results from a given calculation for FNS (Thionitrosyl fluoride)

using model chemistry: ROMP2/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at ROMP2/cc-pCVDZ
 hartrees
Energy at 0K-551.782832
Energy at 298.15K-551.783602
HF Energy-551.272550
Nuclear repulsion energy91.139534
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/cc-pCVDZ
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' 991 991        
2 A' 728 728        
3 A' 464 464        

Unscaled Zero Point Vibrational Energy (zpe) 1091.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1091.1 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/cc-pCVDZ
ABC
2.17038 0.22146 0.20095

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.750 0.000
S2 -0.797 -0.623 0.000
F3 1.417 0.524 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.58741.4346
S21.58742.4929
F31.43462.4929

picture of Thionitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 F3 111.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.043      
2 S 0.219      
3 F -0.261      


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> 55.287
(<r2>)1/2 7.436