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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-304.273539
Energy at 298.15K-304.275302
HF Energy-303.375328
Nuclear repulsion energy119.588695
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=FULL/6-31G(2df,p)
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' 1809 1703 144.63      
2 A' 1006 947 5.02      
3 A' 842 793 43.82      
4 A' 629 592 135.46      
5 A' 335 316 0.20      
6 A" 388 365 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 2504.5 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2358.2 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 CCSD=FULL/6-31G(2df,p)
ABC
0.73851 0.25895 0.19172

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.280 0.324 0.000
O2 0.000 0.909 0.000
N3 -0.982 -0.098 0.000
O4 -0.580 -1.188 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.40722.30122.3975
O21.40721.40692.1762
N32.30121.40691.1618
O42.39752.17621.1618

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 109.716 O2 N3 O4 115.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability