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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-229.231416
Energy at 298.15K 
HF Energy-228.654385
Nuclear repulsion energy65.719929
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 CCD/aug-cc-pVDZ
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' 1932 1864 258.56      
2 A' 792 764 195.62      
3 A' 542 523 158.63      

Unscaled Zero Point Vibrational Energy (zpe) 1633.1 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1575.1 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 CCD/aug-cc-pVDZ
ABC
3.13307 0.40074 0.35530

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.954 -0.599 0.000
N2 0.000 0.564 0.000
O3 1.073 0.180 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.50392.1709
N21.50391.1397
O32.17091.1397

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 109.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability