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	hartrees
Energy at 0K	-436.749714
Energy at 298.15K
HF Energy	-436.749714
Nuclear repulsion energy	118.364227

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'	3016	2980	10.05	127.79	0.08	0.15
2	A'	1431	1414	0.48	7.87	0.71	0.83
3	A'	1238	1223	43.40	2.73	0.14	0.25
4	A'	1039	1027	217.85	2.13	0.67	0.80
5	A'	546	539	45.49	20.35	0.22	0.37
6	A'	257	254	0.11	5.59	0.37	0.54
7	A"	3102	3064	2.58	61.88	0.75	0.86
8	A"	1196	1181	1.75	3.39	0.75	0.86
9	A"	831	821	0.94	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.488	0.000
F2	-0.594	-2.278	0.000
I3	0.000	0.618	0.000
H4	1.102	-1.659	0.914
H5	1.102	-1.659	-0.914

	C1	F2	I3	H4	H5
C1		1.3695	2.1698	1.0948	1.0948
F2	1.3695		2.9558	2.0237	2.0237
I3	2.1698	2.9558		2.6895	2.6895
H4	1.0948	2.0237	2.6895		1.8284
H5	1.0948	2.0237	2.6895	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.238	F2	C1	H4	109.917
F2	C1	H5	109.917	I3	C1	H4	106.217
I3	C1	H5	106.217	H4	C1	H5	113.241

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.073
2	F	-0.157
3	I	-0.070
4	H	0.150
5	H	0.150

	x	y	z	Total
	1.458	-0.546	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	5.692	-0.547	0.000
y	-0.547	8.944	0.000
z	0.000	0.000	5.416

<r²>	107.701
(<r²>)^1/2	10.378

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)