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

using model chemistry: CCSD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-304.189029
Energy at 298.15K-304.190626
HF Energy-303.396946
Nuclear repulsion energy117.535821
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/aug-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' 1801 1735 187.98      
2 A' 964 929 4.97      
3 A' 801 771 47.25      
4 A' 497 479 161.17      
5 A' 304 293 0.11      
6 A" 358 345 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 2362.5 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2276.0 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/aug-cc-pVDZ
ABC
0.72011 0.24801 0.18447

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.304 0.339 0.000
O2 0.000 0.929 0.000
N3 -1.004 -0.118 0.000
O4 -0.588 -1.207 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43122.35262.4430
O21.43121.45022.2150
N32.35261.45021.1656
O42.44302.21501.1656

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 109.462 O2 N3 O4 115.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability