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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-303.730160
Energy at 298.15K-303.731465
HF Energy-303.203736
Nuclear repulsion energy111.440967
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/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' 1687 1619 205.20      
2 A' 914 877 7.47      
3 A' 716 687 33.18      
4 A' 436 419 81.77      
5 A' 265 255 0.10      
6 A" 246 236 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 2132.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2045.8 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/6-31G
ABC
0.64658 0.22202 0.16527

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.360 0.367 0.000
O2 0.000 1.016 0.000
N3 -1.073 -0.186 0.000
O4 -0.591 -1.266 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.50682.49562.5442
O21.50681.61112.3566
N32.49561.61111.1827
O42.54422.35661.1827

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 106.286 O2 N3 O4 114.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability