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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-304.101951
Energy at 298.15K-304.103240
HF Energy-303.346505
Nuclear repulsion energy114.953733
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/6-31+G**
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' 1762 1655 220.91      
2 A' 952 895 2.50      
3 A' 765 718 39.75      
4 A' 310 291 149.56      
5 A' 244 230 58.20      
6 A" 335 314 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 2184.2 cm-1
Scaled (by 0.9392) 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 MP2=FULL/6-31+G**
ABC
0.68790 0.23747 0.17653

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.308 0.364 0.000
O2 0.000 0.980 0.000
N3 -1.037 -0.172 0.000
O4 -0.564 -1.239 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.44572.40602.4651
O21.44571.54972.2895
N32.40601.54971.1680
O42.46512.28951.1680

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 106.830 O2 N3 O4 114.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability