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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-303.765065
Energy at 298.15K-303.766249
HF Energy-303.185419
Nuclear repulsion energy108.446895
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=FULL/6-31G
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' 1651 1569 190.94      
2 A' 874 830 3.04      
3 A' 626 594 20.12      
4 A' 424 403 33.68      
5 A' 230 218 0.51      
6 A" 241 229 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 2022.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1921.7 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=FULL/6-31G
ABC
0.58985 0.21607 0.15814

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.325 0.377 0.000
O2 0.000 1.130 0.000
N3 -1.113 -0.280 0.000
O4 -0.517 -1.309 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.52472.52512.4972
O21.52471.79632.4935
N32.52511.79631.1892
O42.49722.49351.1892

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 98.658 O2 N3 O4 111.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability