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	hartrees
Energy at 0K	-434.990310
Energy at 298.15K
HF Energy	-434.990310
Nuclear repulsion energy	119.202723

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	10.26	117.11	0.08	0.15
2	A'	1485	1485	0.53	7.21	0.73	0.84
3	A'	1290	1290	52.93	3.48	0.13	0.23
4	A'	1097	1097	221.03	2.95	0.53	0.70
5	A'	571	571	44.63	24.52	0.21	0.35
6	A'	267	267	0.19	5.36	0.34	0.51
7	A"	3183	3183	2.21	57.65	0.75	0.86
8	A"	1244	1244	2.30	2.98	0.75	0.86
9	A"	865	865	0.69	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.520	-1.483	0.000
F2	-0.590	-2.259	0.000
I3	0.000	0.614	0.000
H4	1.095	-1.654	0.906
H5	1.095	-1.654	-0.906

	C1	F2	I3	H4	H5
C1		1.3549	2.1600	1.0866	1.0866
F2	1.3549		2.9329	2.0070	2.0070
I3	2.1600	2.9329		2.6764	2.6764
H4	1.0866	2.0070	2.6764		1.8116
H5	1.0866	2.0070	2.6764	1.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.024	F2	C1	H4	110.094
F2	C1	H5	110.094	I3	C1	H4	106.286
I3	C1	H5	106.286	H4	C1	H5	112.945

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B3PW91/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	0.080
2	F	-0.182
3	I	-0.067
4	H	0.084
5	H	0.084

	x	y	z	Total
	1.510	-0.615	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	5.520	-0.501	0.000
y	-0.501	8.382	0.000
z	0.000	0.000	5.285

<r²>	106.476
(<r²>)^1/2	10.319

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B3PW91/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)