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	hartrees
Energy at 0K	-434.771924
Energy at 298.15K
HF Energy	-434.771924
Nuclear repulsion energy	119.625656

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'	3105	3105	10.18	116.98	0.08	0.15
2	A'	1488	1488	0.70	7.05	0.73	0.85
3	A'	1295	1295	51.71	3.57	0.13	0.22
4	A'	1118	1118	219.26	3.17	0.52	0.68
5	A'	582	582	43.06	24.66	0.21	0.35
6	A'	271	271	0.24	5.07	0.35	0.51
7	A"	3192	3192	2.09	57.61	0.75	0.86
8	A"	1250	1250	2.23	2.98	0.75	0.86
9	A"	870	870	0.65	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-1.476	0.000
F2	-0.589	-2.249	0.000
I3	0.000	0.611	0.000
H4	1.095	-1.648	0.905
H5	1.095	-1.648	-0.905

	C1	F2	I3	H4	H5
C1		1.3507	2.1510	1.0871	1.0871
F2	1.3507		2.9205	2.0045	2.0045
I3	2.1510	2.9205		2.6691	2.6691
H4	1.0871	2.0045	2.6691		1.8106
H5	1.0871	2.0045	2.6691	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.956	F2	C1	H4	110.162
F2	C1	H5	110.162	I3	C1	H4	106.336
I3	C1	H5	106.336	H4	C1	H5	112.773

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: PBE1PBE/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	0.060
2	F	-0.176
3	I	-0.064
4	H	0.090
5	H	0.090

	x	y	z	Total
	1.502	-0.616	0.000	1.624
CHELPG
AIM
ESP

	x	y	z
x	5.506	-0.506	0.000
y	-0.506	8.306	0.000
z	0.000	0.000	5.277

<r²>	105.855
(<r²>)^1/2	10.289

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: PBE1PBE/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)