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	hartrees
Energy at 0K	-7062.567377
Energy at 298.15K
HF Energy	-7062.567377
Nuclear repulsion energy	212.703652

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'	3041	3041	19.33	112.36	0.10	0.18
2	A'	1475	1475	0.41	10.85	0.71	0.83
3	A'	1275	1275	77.37	2.73	0.35	0.52
4	A'	1053	1053	242.31	2.25	0.74	0.85
5	A'	516	516	57.96	22.80	0.28	0.44
6	A'	250	250	0.68	7.56	0.40	0.57
7	A"	3133	3133	11.02	65.13	0.75	0.86
8	A"	1232	1232	2.63	6.14	0.75	0.86
9	A"	850	850	1.04	2.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.523	-1.524	0.000
F2	-0.593	-2.306	0.000
I3	0.000	0.628	0.000
H4	1.098	-1.691	0.913
H5	1.098	-1.691	-0.913

	C1	F2	I3	H4	H5
C1		1.3629	2.2148	1.0914	1.0914
F2	1.3629		2.9933	2.0175	2.0175
I3	2.2148	2.9933		2.7229	2.7229
H4	1.0914	2.0175	2.7229		1.8261
H5	1.0914	2.0175	2.7229	1.8261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.346	F2	C1	H4	110.084
F2	C1	H5	110.084	I3	C1	H4	105.817
I3	C1	H5	105.817	H4	C1	H5	113.563

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B97D3/6-311G*

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	-0.263
2	F	-0.196
3	I	-0.023
4	H	0.241
5	H	0.241

	x	y	z	Total
	1.635	-0.851	0.000	1.843
CHELPG
AIM
ESP

	x	y	z
x	4.450	-0.626	0.000
y	-0.626	8.041	0.000
z	0.000	0.000	4.185

<r²>	121.758
(<r²>)^1/2	11.034

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)