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

using model chemistry: MP2=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 MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-304.269687
Energy at 298.15K-304.271276
HF Energy-303.371222
Nuclear repulsion energy118.366297
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=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' 1699 1597 137.67      
2 A' 978 919 2.62      
3 A' 822 773 36.49      
4 A' 437 411 176.36      
5 A' 306 287 4.07      
6 A" 397 373 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 2319.3 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2179.9 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=FULL/6-31G(2df,p)
ABC
0.72047 0.25485 0.18826

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.283 0.331 0.000
O2 0.000 0.929 0.000
N3 -0.997 -0.113 0.000
O4 -0.572 -1.202 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41572.32262.4060
O21.41571.44182.2059
N32.32261.44181.1687
O42.40602.20591.1687

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 108.741 O2 N3 O4 114.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability