National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
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XOlder CCCBDB versions
XIIGeometries
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: MP4/3-21G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-302.233316
Energy at 298.15K 
HF Energy-301.643833
Nuclear repulsion energy109.376346
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 MP4/3-21G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1286 1247  
2 A' 904 877  
3 A' 642 623  
4 A' 456 442  
5 A' 255 247  
6 A" 273 265  

Unscaled Zero Point Vibrational Energy (zpe) 1907.6 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1850.0 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 MP4/3-21G
ABC
0.57426 0.23166 0.16507

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.296 0.327 0.000
O2 0.000 1.117 0.000
N3 -1.105 -0.223 0.000
O4 -0.491 -1.290 0.000

Atom - Atom Distances (Å)

  F1 O2 N3 O4
F11.51732.46342.4097
O21.51731.73732.4562
N32.46341.73731.2307
O42.40972.45621.2307

picture of Nitrosyl hypofluorite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 98.154 O2 N3 O4 110.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability