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	hartrees
Energy at 0K	-437.356475
Energy at 298.15K
HF Energy	-437.356475
Nuclear repulsion energy	117.905712

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	2995	12.56	127.21	0.08	0.16
2	A'	1454	1434	0.24	7.81	0.71	0.83
3	A'	1254	1237	52.71	3.30	0.16	0.27
4	A'	1036	1022	233.16	2.40	0.67	0.80
5	A'	528	520	51.47	22.07	0.24	0.38
6	A'	254	250	0.15	6.52	0.36	0.53
7	A"	3127	3084	4.36	61.98	0.75	0.86
8	A"	1214	1197	2.27	3.21	0.75	0.86
9	A"	839	828	0.85	1.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.503	0.000
F2	-0.593	-2.289	0.000
I3	0.000	0.622	0.000
H4	1.097	-1.669	0.913
H5	1.097	-1.669	-0.913

	C1	F2	I3	H4	H5
C1		1.3666	2.1880	1.0900	1.0900
F2	1.3666		2.9708	2.0182	2.0182
I3	2.1880	2.9708		2.6987	2.6987
H4	1.0900	2.0182	2.6987		1.8250
H5	1.0900	2.0182	2.6987	1.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.285	F2	C1	H4	109.974
F2	C1	H5	109.974	I3	C1	H4	105.906
I3	C1	H5	105.906	H4	C1	H5	113.679

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B97D3/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	-0.009
2	F	-0.172
3	I	-0.074
4	H	0.128
5	H	0.128

	x	y	z	Total
	1.485	-0.634	0.000	1.615
CHELPG
AIM
ESP

	x	y	z
x	5.632	-0.566	0.000
y	-0.566	8.990	0.000
z	0.000	0.000	5.353

<r²>	108.446
(<r²>)^1/2	10.414

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)