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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-304.090318
Energy at 298.15K-304.091606
HF Energy-303.345866
Nuclear repulsion energy114.818564
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 MP2/6-31+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 1657 222.62      
2 A' 952 896 2.46      
3 A' 762 717 39.73      
4 A' 313 294 154.66      
5 A' 246 231 50.69      
6 A" 331 311 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 2182.8 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 2053.1 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 MP2/6-31+G**
ABC
0.68634 0.23689 0.17610

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.308 0.366 0.000
O2 0.000 0.982 0.000
N3 -1.039 -0.175 0.000
O4 -0.563 -1.241 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.44632.40892.4664
O21.44631.55522.2937
N32.40891.55521.1682
O42.46642.29371.1682

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 106.695 O2 N3 O4 113.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability