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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-304.495182
Energy at 298.15K-304.496757
HF Energy-303.468566
Nuclear repulsion energy117.907786
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 CCSD(T)=FULL/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' 1758 1685        
2 A' 944 904        
3 A' 799 766        
4 A' 463 444        
5 A' 288 276        
6 A" 387 371        

Unscaled Zero Point Vibrational Energy (zpe) 2320.0 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 2222.6 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 CCSD(T)=FULL/cc-pVTZ
ABC
0.73286 0.24704 0.18476

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.308 0.343 0.000
O2 0.000 0.918 0.000
N3 -0.997 -0.114 0.000
O4 -0.599 -1.204 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42862.35042.4559
O21.42861.43522.2050
N32.35041.43521.1608
O42.45592.20501.1608

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 110.317 O2 N3 O4 115.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability