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	hartrees
Energy at 0K	-7058.131539
Energy at 298.15K
HF Energy	-7058.131539
Nuclear repulsion energy	216.560460

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'	3123	2994	15.47	106.60	0.10	0.17
2	A'	1508	1446	0.87	9.91	0.71	0.83
3	A'	1323	1268	77.20	2.95	0.35	0.52
4	A'	1118	1071	230.71	3.08	0.68	0.81
5	A'	573	549	50.28	24.19	0.28	0.44
6	A'	271	260	0.26	5.83	0.42	0.60
7	A"	3211	3078	5.79	61.72	0.75	0.86
8	A"	1269	1216	2.66	6.02	0.75	0.86
9	A"	883	846	0.96	2.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-1.488	0.000
F2	-0.589	-2.261	0.000
I3	0.000	0.615	0.000
H4	1.095	-1.667	0.905
H5	1.095	-1.667	-0.905

	C1	F2	I3	H4	H5
C1		1.3516	2.1659	1.0878	1.0878
F2	1.3516		2.9360	2.0028	2.0028
I3	2.1659	2.9360		2.6881	2.6881
H4	1.0878	2.0028	2.6881		1.8099
H5	1.0878	2.0028	2.6881	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.041	F2	C1	H4	109.902
F2	C1	H5	109.902	I3	C1	H4	106.665
I3	C1	H5	106.665	H4	C1	H5	112.593

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: PBE1PBE/6-311G*

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	-0.313
2	F	-0.208
3	I	0.000
4	H	0.260
5	H	0.260

	x	y	z	Total
	1.681	-0.699	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	4.384	-0.619	0.000
y	-0.619	7.580	0.000
z	0.000	0.000	4.135

<r²>	118.275
(<r²>)^1/2	10.875

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)