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	hartrees
Energy at 0K	-7028.651943
Energy at 298.15K
HF Energy	-7028.651943
Nuclear repulsion energy	212.353797

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'	3094	2988	16.04	106.14	0.10	0.19
2	A'	1543	1491	0.82	14.28	0.73	0.85
3	A'	1320	1275	72.22	2.58	0.65	0.78
4	A'	1068	1032	136.10	2.21	0.75	0.86
5	A'	551	532	50.69	24.37	0.26	0.41
6	A'	246	238	0.25	5.68	0.44	0.61
7	A"	3174	3065	9.25	69.12	0.75	0.86
8	A"	1231	1189	0.79	8.72	0.75	0.86
9	A"	878	848	1.22	4.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-1.510	0.000
F2	-0.609	-2.312	0.000
I3	0.000	0.626	0.000
H4	1.125	-1.666	0.906
H5	1.125	-1.666	-0.906

	C1	F2	I3	H4	H5
C1		1.4008	2.2028	1.0900	1.0900
F2	1.4008		3.0007	2.0599	2.0599
I3	2.2028	3.0007		2.7097	2.7097
H4	1.0900	2.0599	2.7097		1.8116
H5	1.0900	2.0599	2.7097	1.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.778	F2	C1	H4	110.974
F2	C1	H5	110.974	I3	C1	H4	105.730
I3	C1	H5	105.730	H4	C1	H5	112.408

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: TPSSh/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	-0.229
2	F	-0.263
3	I	-0.001
4	H	0.247
5	H	0.247

	x	y	z	Total
	1.680	-0.619	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	4.576	-0.503	0.000
y	-0.503	7.526	0.000
z	0.000	0.000	4.321

<r²>	121.828
(<r²>)^1/2	11.038

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)