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	hartrees
Energy at 0K	-7029.063395
Energy at 298.15K
HF Energy	-7029.063395
Nuclear repulsion energy	213.259786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2979	13.31
2	A'	1541	1478	0.31
3	A'	1328	1275	64.03
4	A'	1087	1043	133.15
5	A'	564	541	47.33
6	A'	254	243	0.28
7	A"	3184	3054	7.01
8	A"	1240	1190	0.75
9	A"	887	851	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.534	-1.502	0.000
F2	-0.606	-2.302	0.000
I3	0.000	0.624	0.000
H4	1.124	-1.661	0.904
H5	1.124	-1.661	-0.904

	C1	F2	I3	H4	H5
C1		1.3931	2.1923	1.0904	1.0904
F2	1.3931		2.9881	2.0547	2.0547
I3	2.1923	2.9881		2.7015	2.7015
H4	1.0904	2.0547	2.7015		1.8072
H5	1.0904	2.0547	2.7015	1.8072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.929	F2	C1	H4	111.061
F2	C1	H5	111.061	I3	C1	H4	105.813
I3	C1	H5	105.813	H4	C1	H5	111.921

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B3PW91/3-21G*

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	-0.242
2	F	-0.269
3	I	0.006
4	H	0.252
5	H	0.252

	x	y	z	Total
	1.696	-0.546	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	4.537	-0.498	0.000
y	-0.498	7.360	0.000
z	0.000	0.000	4.295

<r²>	120.980
(<r²>)^1/2	10.999

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)