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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-304.436484
Energy at 298.15K-304.438282
HF Energy-303.474945
Nuclear repulsion energy120.339759
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 MP3=FULL/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' 1866 1741 167.47      
2 A' 1056 985 5.57      
3 A' 869 811 43.78      
4 A' 644 601 168.99      
5 A' 344 321 1.28      
6 A" 379 354 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 2580.0 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2406.1 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 MP3=FULL/cc-pVTZ
ABC
0.75940 0.25892 0.19308

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.277 0.336 0.000
O2 0.000 0.897 0.000
N3 -0.976 -0.104 0.000
O4 -0.582 -1.184 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.39472.29522.4013
O21.39471.39812.1615
N32.29521.39811.1501
O42.40132.16151.1501

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 110.538 O2 N3 O4 115.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability