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	hartrees
Energy at 0K	-437.006076
Energy at 298.15K
HF Energy	-437.006076
Nuclear repulsion energy	118.751159

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'	3096	3096	10.38	123.71	0.08	0.15
2	A'	1488	1488	0.43	7.69	0.70	0.82
3	A'	1293	1293	57.45	4.22	0.15	0.26
4	A'	1064	1064	225.75	3.36	0.61	0.76
5	A'	558	558	47.11	24.69	0.24	0.39
6	A'	264	264	0.17	5.74	0.37	0.54
7	A"	3181	3181	2.27	61.10	0.75	0.86
8	A"	1243	1243	2.49	3.21	0.75	0.86
9	A"	861	861	0.81	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.486	0.000
F2	-0.593	-2.268	0.000
I3	0.000	0.616	0.000
H4	1.096	-1.663	0.905
H5	1.096	-1.663	-0.905

	C1	F2	I3	H4	H5
C1		1.3638	2.1670	1.0848	1.0848
F2	1.3638		2.9448	2.0094	2.0094
I3	2.1670	2.9448		2.6861	2.6861
H4	1.0848	2.0094	2.6861		1.8102
H5	1.0848	2.0094	2.6861	1.8102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.974	F2	C1	H4	109.768
F2	C1	H5	109.768	I3	C1	H4	106.585
I3	C1	H5	106.585	H4	C1	H5	113.089

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B3LYPultrafine/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	-0.055
2	F	-0.201
3	I	-0.056
4	H	0.156
5	H	0.156

	x	y	z	Total
	1.559	-0.471	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	5.535	-0.573	0.000
y	-0.573	8.703	0.000
z	0.000	0.000	5.260

<r²>	107.278
(<r²>)^1/2	10.357

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)