CCCBDB listing of experimental data page 2

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Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.362	0.002	1	2			2012Puz/Caz:024310
rCI	2.140	0.002	1	3			2012Puz/Caz:024310
rHC	1.082	0.001	1	4			2012Puz/Caz:024310
aFCI	110.47	0.27	2	1	3		2012Puz/Caz:024310
aHCF	109.66	0.24	2	1	4		2012Puz/Caz:024310
aHCI	107	0.18	3	1	4		2012Puz/Caz:024310
aHCH	112.98	0.08	4	1	5		2012Puz/Caz:024310

Atom	x (Å)	y (Å)	z (Å)
C1	-0.5255	-1.4657	0.0000
F2	0.5935	-2.2401	0.0000
I3	0.0000	0.6085	0.0000
H4	-1.0944	-1.6479	0.9024
H5	-1.0944	-1.6479	-0.9024

	C1	F2	I3	H4	H5
C1		1.3609	2.1397	1.0822	1.0822
F2	1.3609		2.9098	2.0035	2.0035
I3	2.1397	2.9098		2.6652	2.6652
H4	1.0822	2.0035	2.6652		1.8047
H5	1.0822	2.0035	2.6652	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.470	F2	C1	H4	109.660
F2	C1	H5	109.660	I3	C1	H4	107.000
I3	C1	H5	107.000	H4	C1	H5	112.987

Bond Type	Count
H-C	2
C-F	1
C-I	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True	0.230	1.583		1.599	2011Puz/Caz:174312		C_s	2	3

squib	reference	DOI
2011Puz/Caz:174312	C Puzzarini, G Cazzoli, JC López, JL Alonso, A Baldacci, A Baldan, S Stopkowicz, L Cheng, J Gauss "Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeterwave spectroscopy and quantum-chemical calculations" J. Chem. Phys. 134, 174312 (2011)	10.1063/1.3583498
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)	10.1063/1.4731284

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Experimental data for CH2FI (fluoroiodomethane)

Experimental data for CH₂FI (fluoroiodomethane)