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

using model chemistry: G3

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 G3
 hartrees
Energy at 0K-304.687479
Energy at 298.15K-304.682790
HF Energy-303.355419
Nuclear repulsion energy122.476179
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 HF/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' 2053 1934 193.03      
2 A' 1215 1145 17.10      
3 A' 950 895 29.10      
4 A' 853 803 224.89      
5 A' 397 374 2.07      
6 A" 381 359 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 2924.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2755.3 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
0.69269 0.24701 0.18208

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 1.297 0.338 0.000
O2 0.000 0.958 0.000
N3 -1.021 -0.135 0.000
O4 -0.565 -1.220 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43762.36602.4283
O21.43761.49642.2509
N32.36601.49641.1770
O42.42832.25091.1770

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 108.383 O2 N3 O4 112.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability