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All results from a given calculation for FONO (Nitrosyl hypofluorite)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-304.364721
Energy at 298.15K-304.366176
HF Energy-303.458864
Nuclear repulsion energy116.208133
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/TZVP
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' 1763 1685        
2 A' 923 883        
3 A' 769 735        
4 A' 414 396        
5 A' 280 267        
6 A" 341 326        

Unscaled Zero Point Vibrational Energy (zpe) 2244.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2146.2 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 CCSD(T)=FULL/TZVP
ABC
0.71884 0.23807 0.17884

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.323 0.363 0.000
O2 0.000 0.938 0.000
N3 -1.020 -0.143 0.000
O4 -0.596 -1.222 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.44302.39742.4893
O21.44301.48642.2413
N32.39741.48641.1599
O42.48932.24131.1599

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 109.841 O2 N3 O4 115.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability