National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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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 FNO (Nitrosyl fluoride)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-229.088986
Energy at 298.15K-229.084972
HF Energy-228.616567
Nuclear repulsion energy66.864324
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 CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1967 1821 187.74
2 A' 899 832 232.45
3 A' 635 588 82.34

Unscaled Zero Point Vibrational Energy (zpe) 1750.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1620.4 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 CISD/6-31G*
ABC
3.23199 0.41964 0.37142

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.951 -0.539 0.000
N2 0.000 0.545 0.000
O3 1.069 0.130 0.000

Atom - Atom Distances (Å)

  F1 N2 O3
F11.44172.1281
N21.44171.1470
O32.12811.1470

picture of Nitrosyl fluoride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.065
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability