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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-304.415984
Energy at 298.15K-304.417392
HF Energy-303.480907
Nuclear repulsion energy116.946539
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/Def2TZVPP
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' 1747 1662 201.22      
2 A' 982 935 3.46      
3 A' 801 762 40.21      
4 A' 339 322 195.70      
5 A' 272 259 21.68      
6 A" 360 342 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 2250.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2141.2 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/Def2TZVPP
ABC
0.72061 0.24359 0.18205

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.312 0.339 0.000
O2 0.000 0.915 0.000
N3 -0.993 -0.106 0.000
O4 -0.607 -1.204 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43262.34732.4618
O21.43261.42472.2044
N32.34731.42471.1638
O42.46182.20441.1638

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 110.470 O2 N3 O4 116.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability