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	hartrees
Energy at 0K	-435.000606
Energy at 298.15K
HF Energy	-435.000606
Nuclear repulsion energy	118.528870

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'	3094	3094	10.96	118.10	0.08	0.16
2	A'	1491	1491	0.30	7.65	0.73	0.84
3	A'	1291	1291	58.10	3.93	0.13	0.24
4	A'	1075	1075	221.61	3.13	0.55	0.71
5	A'	555	555	46.90	26.06	0.22	0.36
6	A'	262	262	0.15	5.86	0.34	0.51
7	A"	3181	3181	2.73	59.22	0.75	0.86
8	A"	1244	1244	2.40	3.15	0.75	0.86
9	A"	862	862	0.62	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.495	0.000
F2	-0.593	-2.273	0.000
I3	0.000	0.618	0.000
H4	1.096	-1.666	0.906
H5	1.096	-1.666	-0.906

	C1	F2	I3	H4	H5
C1		1.3607	2.1772	1.0846	1.0846
F2	1.3607		2.9507	2.0098	2.0098
I3	2.1772	2.9507		2.6905	2.6905
H4	1.0846	2.0098	2.6905		1.8112
H5	1.0846	2.0098	2.6905	1.8112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.911	F2	C1	H4	110.039
F2	C1	H5	110.039	I3	C1	H4	106.259
I3	C1	H5	106.259	H4	C1	H5	113.221

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B3LYPultrafine/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	0.072
2	F	-0.195
3	I	-0.059
4	H	0.091
5	H	0.091

	x	y	z	Total
	1.530	-0.561	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	5.497	-0.525	0.000
y	-0.525	8.479	0.000
z	0.000	0.000	5.257

<r²>	107.681
(<r²>)^1/2	10.377

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)