return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-552.473431
Energy at 298.15K-552.474216
HF Energy-551.346688
Nuclear repulsion energy92.293081
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 CCSD(T)=FULL/cc-pCVTZ
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' 1056 1020        
2 A' 744 718        
3 A' 465 450        

Unscaled Zero Point Vibrational Energy (zpe) 1132.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1093.9 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 CCSD(T)=FULL/cc-pCVTZ
ABC
2.23507 0.22656 0.20571

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.735 0.000
S2 -0.793 -0.606 0.000
F3 1.409 0.506 0.000

Atom - Atom Distances (Å)
  N1 S2 F3
N11.55761.4275
S21.55762.4668
F31.42752.4668

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 111.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability