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	hartrees
Energy at 0K	-434.813985
Energy at 298.15K
HF Energy	-434.813985
Nuclear repulsion energy	118.712794

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'	3088	3088	11.11	121.08	0.08	0.16
2	A'	1493	1493	0.09	7.48	0.73	0.84
3	A'	1288	1288	60.19	3.04	0.11	0.20
4	A'	1072	1072	223.79	2.57	0.58	0.73
5	A'	558	558	47.43	24.81	0.21	0.35
6	A'	260	260	0.17	5.62	0.34	0.51
7	A"	3178	3178	2.88	60.27	0.75	0.86
8	A"	1240	1240	2.36	3.06	0.75	0.86
9	A"	858	858	0.58	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.525	-1.489	0.000
F2	-0.593	-2.268	0.000
I3	0.000	0.616	0.000
H4	1.095	-1.661	0.908
H5	1.095	-1.661	-0.908

	C1	F2	I3	H4	H5
C1		1.3629	2.1696	1.0862	1.0862
F2	1.3629		2.9448	2.0110	2.0110
I3	2.1696	2.9448		2.6850	2.6850
H4	1.0862	2.0110	2.6850		1.8169
H5	1.0862	2.0110	2.6850	1.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.875	F2	C1	H4	109.880
F2	C1	H5	109.880	I3	C1	H4	106.294
I3	C1	H5	106.294	H4	C1	H5	113.514

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: TPSSh/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	0.096
2	F	-0.184
3	I	-0.073
4	H	0.081
5	H	0.081

	x	y	z	Total
	1.516	-0.656	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	5.571	-0.500	0.000
y	-0.500	8.533	0.000
z	0.000	0.000	5.325

<r²>	107.183
(<r²>)^1/2	10.353

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)