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	hartrees
Energy at 0K	-436.994576
Energy at 298.15K
HF Energy	-436.994576
Nuclear repulsion energy	119.734223

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'	3115	3115	9.88	120.26	0.08	0.15
2	A'	1492	1492	0.84	7.06	0.70	0.83
3	A'	1301	1301	52.30	3.88	0.15	0.26
4	A'	1106	1106	223.93	3.32	0.59	0.75
5	A'	581	581	43.81	23.26	0.23	0.38
6	A'	272	272	0.26	5.05	0.37	0.54
7	A"	3201	3201	1.83	58.37	0.75	0.86
8	A"	1253	1253	2.41	3.03	0.75	0.86
9	A"	870	870	0.81	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-1.471	0.000
F2	-0.589	-2.249	0.000
I3	0.000	0.610	0.000
H4	1.094	-1.646	0.904
H5	1.094	-1.646	-0.904

	C1	F2	I3	H4	H5
C1		1.3533	2.1449	1.0854	1.0854
F2	1.3533		2.9193	2.0026	2.0026
I3	2.1449	2.9193		2.6653	2.6653
H4	1.0854	2.0026	2.6653		1.8075
H5	1.0854	2.0026	2.6653	1.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.107	F2	C1	H4	109.925
F2	C1	H5	109.925	I3	C1	H4	106.533
I3	C1	H5	106.533	H4	C1	H5	112.738

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.031
2	F	-0.181
3	I	-0.074
4	H	0.143
5	H	0.143

	x	y	z	Total
	1.528	-0.526	0.000	1.616
CHELPG
AIM
ESP

	x	y	z
x	5.512	-0.547	0.000
y	-0.547	8.491	0.000
z	0.000	0.000	5.247

<r²>	105.598
(<r²>)^1/2	10.276

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)