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	hartrees
Energy at 0K	-7029.009506
Energy at 298.15K
HF Energy	-7029.009506
Nuclear repulsion energy	212.203897

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'	3103	2985	14.14	98.87	0.11	0.19
2	A'	1547	1489	0.23	14.63	0.73	0.84
3	A'	1324	1274	72.48	2.82	0.60	0.75
4	A'	1076	1035	135.12	2.62	0.74	0.85
5	A'	549	528	48.64	25.68	0.26	0.42
6	A'	249	239	0.23	5.76	0.43	0.60
7	A"	3179	3058	8.28	65.00	0.75	0.86
8	A"	1237	1190	1.02	8.76	0.75	0.86
9	A"	881	848	1.19	4.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.538	-1.516	0.000
F2	-0.609	-2.310	0.000
I3	0.000	0.627	0.000
H4	1.126	-1.673	0.903
H5	1.126	-1.673	-0.903

	C1	F2	I3	H4	H5
C1		1.3949	2.2094	1.0892	1.0892
F2	1.3949		2.9999	2.0571	2.0571
I3	2.2094	2.9999		2.7151	2.7151
H4	1.0892	2.0571	2.7151		1.8067
H5	1.0892	2.0571	2.7151	1.8067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.631	F2	C1	H4	111.212
F2	C1	H5	111.212	I3	C1	H4	105.718
I3	C1	H5	105.718	H4	C1	H5	112.071

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B3LYP/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	-0.196
2	F	-0.266
3	I	-0.001
4	H	0.232
5	H	0.232

	x	y	z	Total
	1.668	-0.579	0.000	1.766
CHELPG
AIM
ESP

	x	y	z
x	4.530	-0.514	0.000
y	-0.514	7.447	0.000
z	0.000	0.000	4.279

<r²>	121.966
(<r²>)^1/2	11.044

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)