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

using model chemistry: QCISD(T)/cc-pVTZ

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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-304.447306
Energy at 298.15K-304.448828
HF Energy-303.465952
Nuclear repulsion energy117.075903
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 QCISD(T)/cc-pVTZ
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' 1750 1660        
2 A' 943 895        
3 A' 791 751        
4 A' 434 411        
5 A' 279 265        
6 A" 374 354        

Unscaled Zero Point Vibrational Energy (zpe) 2285.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2167.9 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 QCISD(T)/cc-pVTZ
ABC
0.72512 0.24320 0.18212

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.309 0.358 0.000
O2 0.000 0.932 0.000
N3 -1.010 -0.133 0.000
O4 -0.589 -1.217 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42892.36962.4655
O21.42891.46742.2276
N32.36961.46741.1623
O42.46552.22761.1623

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 109.786 O2 N3 O4 115.306
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability