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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-304.274681
Energy at 298.15K-304.276452
HF Energy-303.432644
Nuclear repulsion energy119.825404
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/6-311G**
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' 1876 1876 162.85      
2 A' 1025 1025 4.73      
3 A' 853 853 50.01      
4 A' 642 642 156.74      
5 A' 346 346 1.71      
6 A" 365 365 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 2553.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2553.6 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/6-311G**
ABC
0.75376 0.25649 0.19137

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.283 0.338 0.000
O2 0.000 0.900 0.000
N3 -0.982 -0.104 0.000
O4 -0.585 -1.188 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.40122.30782.4124
O21.40121.40412.1685
N32.30781.40411.1544
O42.41242.16851.1544

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 110.701 O2 N3 O4 115.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability