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	hartrees
Energy at 0K	-7028.336982
Energy at 298.15K
HF Energy	-7028.336982
Nuclear repulsion energy	213.858132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3119	2994	12.33	97.62	0.10	0.19
2	A'	1546	1484	0.27	13.94	0.73	0.84
3	A'	1334	1280	63.82	2.74	0.58	0.73
4	A'	1098	1054	130.88	2.65	0.74	0.85
5	A'	572	549	46.20	24.52	0.26	0.41
6	A'	255	245	0.35	5.21	0.44	0.61
7	A"	3198	3070	5.94	63.74	0.75	0.86
8	A"	1245	1195	0.76	8.68	0.75	0.86
9	A"	892	856	1.30	4.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.535	-1.498	0.000
F2	-0.606	-2.294	0.000
I3	0.000	0.622	0.000
H4	1.124	-1.658	0.903
H5	1.124	-1.658	-0.903

	C1	F2	I3	H4	H5
C1		1.3908	2.1859	1.0899	1.0899
F2	1.3908		2.9776	2.0523	2.0523
I3	2.1859	2.9776		2.6973	2.6973
H4	1.0899	2.0523	2.6973		1.8052
H5	1.0899	2.0523	2.6973	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.745	F2	C1	H4	111.068
F2	C1	H5	111.068	I3	C1	H4	105.953
I3	C1	H5	105.953	H4	C1	H5	111.819

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.245
2	F	-0.273
3	I	0.010
4	H	0.254
5	H	0.254

	x	y	z	Total
	1.705	-0.521	0.000	1.783
CHELPG
AIM
ESP

	x	y	z
x	4.535	-0.500	0.000
y	-0.500	7.300	0.000
z	0.000	0.000	4.293

<r²>	120.449
(<r²>)^1/2	10.975

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)