National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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VCost comparisons
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XIIGeometries
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species Name
CH2FI fluoroiodomethane
The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.
description Value Reference Comment Atom number
rCF 1.362 2012Puz/Caz:024310   1 2   
rCI 2.140 2012Puz/Caz:024310   1 3   
rHC 1.082 2012Puz/Caz:024310   1 4   
aFCI 110.5 2012Puz/Caz:024310   2 1 3  
aHCF 109.7 2012Puz/Caz:024310   2 1 4  
aHCI 107.0 2012Puz/Caz:024310   3 1 4  
aHCH 113.0 2012Puz/Caz:024310   4 1 5  

picture of
References
squibreference
2012Puz/Caz:024310 C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, S Stopkowicz, L Cheng, J Gauss "Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations" J. Chem. Phys. 137, 024310 (2012)