return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-229.466169
Energy at 298.15K 
HF Energy-228.706038
Nuclear repulsion energy66.804323
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=FULL/6-311+G(3df,2p)
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' 1928 1928 224.61      
2 A' 822 822 198.83      
3 A' 577 577 159.28      

Unscaled Zero Point Vibrational Energy (zpe) 1663.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1663.6 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=FULL/6-311+G(3df,2p)
ABC
3.25822 0.41507 0.36817

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.944 -0.570 0.000
N2 0.000 0.549 0.000
O3 1.062 0.161 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.46462.1359
N21.46461.1309
O32.13591.1309

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability