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	hartrees
Energy at 0K	-436.829140
Energy at 298.15K
HF Energy	-436.829140
Nuclear repulsion energy	117.203421

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'	3017	3017	10.67	128.59	0.08	0.16
2	A'	1444	1444	0.16	8.40	0.70	0.83
3	A'	1244	1244	52.59	3.25	0.15	0.25
4	A'	1003	1003	222.02	2.34	0.69	0.82
5	A'	519	519	49.96	22.31	0.24	0.38
6	A'	248	248	0.11	6.51	0.37	0.54
7	A"	3103	3103	3.21	63.46	0.75	0.86
8	A"	1198	1198	2.07	3.47	0.75	0.86
9	A"	827	827	0.92	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.530	-1.509	0.000
F2	-0.598	-2.302	0.000
I3	0.000	0.625	0.000
H4	1.102	-1.681	0.914
H5	1.102	-1.681	-0.914

	C1	F2	I3	H4	H5
C1		1.3797	2.1993	1.0913	1.0913
F2	1.3797		2.9881	2.0279	2.0279
I3	2.1993	2.9881		2.7144	2.7144
H4	1.0913	2.0279	2.7144		1.8271
H5	1.0913	2.0279	2.7144	1.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.135	F2	C1	H4	109.758
F2	C1	H5	109.758	I3	C1	H4	106.211
I3	C1	H5	106.211	H4	C1	H5	113.683

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: BLYP/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	-0.070
2	F	-0.188
3	I	-0.060
4	H	0.159
5	H	0.159

	x	y	z	Total
	1.512	-0.502	0.000	1.593
CHELPG
AIM
ESP

	x	y	z
x	5.678	-0.572	0.000
y	-0.572	9.137	0.000
z	0.000	0.000	5.388

<r²>	109.751
(<r²>)^1/2	10.476

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)