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

using model chemistry: MP3=FULL/cc-pVDZ

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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-304.107394
Energy at 298.15K-304.109113
HF Energy-303.374787
Nuclear repulsion energy118.962086
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 MP3=FULL/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' 1869 1758 157.51      
2 A' 1003 943 3.86      
3 A' 834 785 43.87      
4 A' 587 552 150.14      
5 A' 338 318 0.78      
6 A" 364 342 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 2497.3 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 2348.2 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 MP3=FULL/cc-pVDZ
ABC
0.73542 0.25468 0.18917

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.294 0.327 0.000
O2 0.000 0.910 0.000
N3 -0.990 -0.101 0.000
O4 -0.589 -1.190 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41902.32342.4176
O21.41901.41532.1812
N32.32341.41531.1604
O42.41762.18121.1604

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 110.119 O2 N3 O4 115.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability