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

using model chemistry: MP4/TZVP

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 MP4/TZVP
 hartrees
Energy at 0K-304.310345
Energy at 298.15K-304.311637
HF Energy-303.443437
Nuclear repulsion energy113.070496
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 MP4/TZVP
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' 1766 1700        
2 A' 863 831        
3 A' 703 677        
4 A' 376 362        
5 A' 244 235        
6 A" 309 298        

Unscaled Zero Point Vibrational Energy (zpe) 2130.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2051.4 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 MP4/TZVP
ABC
0.67333 0.22653 0.16951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.311 0.398 0.000
O2 0.000 1.024 0.000
N3 -1.064 -0.234 0.000
O4 -0.544 -1.267 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.45272.45782.4936
O21.45271.64732.3546
N32.45781.64731.1562
O42.49362.35461.1562

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 104.730 O2 N3 O4 113.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability