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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-303.827630
Energy at 298.15K-303.828727
HF Energy-303.262990
Nuclear repulsion energy107.374287
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/SDD
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' 1569 1515 229.35      
2 A' 865 835 3.62      
3 A' 619 598 20.35      
4 A' 384 370 45.97      
5 A' 202 195 0.45      
6 A" 244 235 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 1941.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1873.7 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/SDD
ABC
0.59279 0.20786 0.15390

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.351 0.406 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
F11.52692.56462.5695
O21.52691.78762.5099
N32.56461.78761.2084
O42.56952.50991.2084

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 101.089 O2 N3 O4 112.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability