return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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

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**
 hartrees
Energy at 0K-304.077008
Energy at 298.15K-304.078462
HF Energy-303.340528
Nuclear repulsion energy116.312235
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**
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' 1717 1604 155.59      
2 A' 978 914 2.60      
3 A' 799 747 36.29      
4 A' 370 345 162.84      
5 A' 286 267 27.17      
6 A" 363 339 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 2256.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2108.3 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**
ABC
0.69269 0.24701 0.18208

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.297 0.338 0.000
O2 0.000 0.958 0.000
N3 -1.021 -0.135 0.000
O4 -0.565 -1.220 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43762.36602.4283
O21.43761.49642.2509
N32.36601.49641.1770
O42.42832.25091.1770

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 107.479 O2 N3 O4 114.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability