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 FNO (Nitrosyl fluoride)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-229.594806
Energy at 298.15K 
HF Energy-228.724698
Nuclear repulsion energy65.735723
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 QCISD(T)=FULL/cc-pVQZ
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' 1874 1874        
2 A' 790 790        
3 A' 536 536        

Unscaled Zero Point Vibrational Energy (zpe) 1599.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1599.5 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 QCISD(T)=FULL/cc-pVQZ
ABC
3.17979 0.39855 0.35416

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.953 -0.607 0.000
N2 0.000 0.562 0.000
O3 1.072 0.191 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.50802.1761
N21.50801.1345
O32.17611.1345

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 110.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability