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

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-304.117740
Energy at 298.15K-304.119363
HF Energy-303.371533
Nuclear repulsion energy117.745521
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/cc-pVDZ
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' 1824 1728 163.43      
2 A' 960 909 4.43      
3 A' 802 759 43.42      
4 A' 512 485 142.55      
5 A' 314 298 0.04      
6 A" 365 346 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 2387.9 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2262.1 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/cc-pVDZ
ABC
0.72163 0.24901 0.18513

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.307 0.332 0.000
O2 0.000 0.924 0.000
N3 -1.001 -0.110 0.000
O4 -0.594 -1.201 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43432.34992.4414
O21.43431.43912.2059
N32.34991.43911.1647
O42.44142.20591.1647

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 109.737 O2 N3 O4 115.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability