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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-304.113489
Energy at 298.15K-304.114858
HF Energy-303.365007
Nuclear repulsion energy115.895383
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 MP2/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' 1774 1689 183.92      
2 A' 947 902 3.53      
3 A' 785 748 35.35      
4 A' 333 317 134.95      
5 A' 262 250 49.16      
6 A" 351 334 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 2225.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2120.0 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 MP2/cc-pVDZ
ABC
0.69861 0.24174 0.17960

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.298 0.360 0.000
O2 0.000 0.969 0.000
N3 -1.029 -0.165 0.000
O4 -0.560 -1.230 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43352.38512.4455
O21.43351.53122.2690
N32.38511.53121.1631
O42.44552.26901.1631

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 107.077 O2 N3 O4 114.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability