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	hartrees
Energy at 0K	-6993.897408
Energy at 298.15K
HF Energy	-6993.897408
Nuclear repulsion energy	208.648593

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'	3143	3143	10.12	50.34	0.16	0.28
2	A'	1598	1598	0.61	13.94	0.72	0.84
3	A'	1348	1348	74.05	4.06	0.61	0.76
4	A'	1195	1195	81.23	2.68	0.57	0.72
5	A'	574	574	33.38	16.62	0.33	0.49
6	A'	284	284	2.10	5.47	0.52	0.69
7	A"	3258	3258	12.79	39.28	0.75	0.86
8	A"	1270	1270	3.93	8.15	0.75	0.86
9	A"	901	901	0.42	5.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.536	0.000
F2	-0.596	-2.377	0.000
I3	0.000	0.642	0.000
H4	1.142	-1.697	0.917
H5	1.142	-1.697	-0.917

	C1	F2	I3	H4	H5
C1		1.3909	2.2375	1.1237	1.1237
F2	1.3909		3.0765	2.0787	2.0787
I3	2.2375	3.0765		2.7596	2.7596
H4	1.1237	2.0787	2.7596		1.8340
H5	1.1237	2.0787	2.7596	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	113.923	F2	C1	H4	111.073
F2	C1	H5	111.073	I3	C1	H4	105.532
I3	C1	H5	105.532	H4	C1	H5	109.389

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B97D3/STO-3G

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	-0.080
2	F	-0.049
3	I	-0.055
4	H	0.091
5	H	0.091

	x	y	z	Total
	0.974	-1.666	0.000	1.930
CHELPG
AIM
ESP

	x	y	z
x	1.324	-0.429	0.000
y	-0.429	4.816	0.000
z	0.000	0.000	1.020

<r²>	124.171
(<r²>)^1/2	11.143

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)