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/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-304.405298
Energy at 298.15K-304.406756
HF Energy-303.465678
Nuclear repulsion energy117.123207
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-pVTZ
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' 1735 1648 185.88      
2 A' 989 939 3.22      
3 A' 808 767 38.59      
4 A' 358 340 195.66      
5 A' 280 266 13.15      
6 A" 369 350 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 2269.4 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 2154.8 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-pVTZ
ABC
0.72074 0.24503 0.18286

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.291 0.363 0.000
O2 0.000 0.947 0.000
N3 -1.014 -0.153 0.000
O4 -0.566 -1.221 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41702.36222.4412
O21.41701.49592.2406
N32.36221.49591.1581
O42.44122.24061.1581

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 108.345 O2 N3 O4 114.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability