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

using model chemistry: MP2/LANL2DZ

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 MP2/LANL2DZ
 hartrees
Energy at 0K-303.822322
Energy at 298.15K-303.823417
HF Energy-303.262622
Nuclear repulsion energy107.364920
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 MP2/LANL2DZ
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' 1568 1510 229.52      
2 A' 864 832 3.62      
3 A' 619 597 20.41      
4 A' 383 369 46.17      
5 A' 202 194 0.45      
6 A" 244 235 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 1939.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1868.2 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 MP2/LANL2DZ
ABC
0.59287 0.20776 0.15385

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.352 0.407 0.000
O2 0.000 1.117 0.000
N3 -1.121 -0.275 0.000
O4 -0.539 -1.334 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.52702.56502.5703
O21.52701.78772.5102
N32.56501.78771.2084
O42.57032.51021.2084

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 101.108 O2 N3 O4 112.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability