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	hartrees
Energy at 0K	-434.744677
Energy at 298.15K
HF Energy	-434.744677
Nuclear repulsion energy	118.139777

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'	3015	3015	10.52	121.51	0.08	0.15
2	A'	1434	1434	0.32	7.95	0.74	0.85
3	A'	1236	1236	43.60	2.55	0.12	0.22
4	A'	1051	1051	212.87	1.94	0.59	0.75
5	A'	543	543	44.94	21.74	0.20	0.33
6	A'	255	255	0.11	5.69	0.34	0.51
7	A"	3101	3101	3.11	59.85	0.75	0.86
8	A"	1197	1197	1.69	3.34	0.75	0.86
9	A"	832	832	0.74	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.497	0.000
F2	-0.594	-2.282	0.000
I3	0.000	0.620	0.000
H4	1.102	-1.662	0.915
H5	1.102	-1.662	-0.915

	C1	F2	I3	H4	H5
C1		1.3663	2.1803	1.0947	1.0947
F2	1.3663		2.9616	2.0244	2.0244
I3	2.1803	2.9616		2.6941	2.6941
H4	1.0947	2.0244	2.6941		1.8295
H5	1.0947	2.0244	2.6941	1.8295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.158	F2	C1	H4	110.202
F2	C1	H5	110.202	I3	C1	H4	105.884
I3	C1	H5	105.884	H4	C1	H5	113.367

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

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	0.046
2	F	-0.157
3	I	-0.061
4	H	0.086
5	H	0.086

	x	y	z	Total
	1.426	-0.641	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	5.658	-0.497	0.000
y	-0.497	8.704	0.000
z	0.000	0.000	5.421

<r²>	108.110
(<r²>)^1/2	10.398

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)