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

using model chemistry: CCD/TZVP

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 CCD/TZVP
 hartrees
Energy at 0K-304.244694
Energy at 298.15K-304.246356
HF Energy-303.465990
Nuclear repulsion energy118.483623
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 CCD/TZVP
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' 1834 1738 188.26      
2 A' 1032 979 6.18      
3 A' 835 791 48.11      
4 A' 559 530 184.02      
5 A' 330 312 2.49      
6 A" 331 314 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 2460.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2332.2 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 CCD/TZVP
ABC
0.74118 0.24962 0.18673

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.294 0.351 0.000
O2 0.000 0.918 0.000
N3 -0.998 -0.126 0.000
O4 -0.582 -1.202 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41212.34112.4351
O21.41211.44452.1981
N32.34111.44451.1534
O42.43512.19811.1534

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 110.067 O2 N3 O4 115.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability