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	hartrees
Energy at 0K	-435.347251
Energy at 298.15K
HF Energy	-435.347251
Nuclear repulsion energy	117.688798

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'	3037	3037	13.03	121.69	0.09	0.16
2	A'	1456	1456	0.14	7.86	0.73	0.85
3	A'	1252	1252	53.25	2.92	0.14	0.24
4	A'	1046	1046	228.64	2.12	0.61	0.76
5	A'	525	525	50.78	23.23	0.21	0.35
6	A'	252	252	0.19	6.60	0.33	0.49
7	A"	3128	3128	4.96	60.03	0.75	0.86
8	A"	1215	1215	2.22	3.16	0.75	0.86
9	A"	840	840	0.66	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.511	0.000
F2	-0.593	-2.293	0.000
I3	0.000	0.624	0.000
H4	1.097	-1.673	0.913
H5	1.097	-1.673	-0.913

	C1	F2	I3	H4	H5
C1		1.3637	2.1982	1.0899	1.0899
F2	1.3637		2.9763	2.0187	2.0187
I3	2.1982	2.9763		2.7039	2.7039
H4	1.0899	2.0187	2.7039		1.8257
H5	1.0899	2.0187	2.7039	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.187	F2	C1	H4	110.227
F2	C1	H5	110.227	I3	C1	H4	105.632
I3	C1	H5	105.632	H4	C1	H5	113.770

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B97D3/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	0.078
2	F	-0.169
3	I	-0.078
4	H	0.085
5	H	0.085

	x	y	z	Total
	1.460	-0.727	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	5.611	-0.510	0.000
y	-0.510	8.749	0.000
z	0.000	0.000	5.370

<r²>	108.847
(<r²>)^1/2	10.433

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B97D3/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)