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	hartrees
Energy at 0K	-436.883884
Energy at 298.15K
HF Energy	-436.883884
Nuclear repulsion energy	119.979789

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'	3120	3120	10.27	122.96	0.08	0.15
2	A'	1491	1491	0.69	7.24	0.70	0.82
3	A'	1298	1298	53.01	3.74	0.14	0.25
4	A'	1105	1105	223.93	3.34	0.59	0.74
5	A'	583	583	42.54	23.81	0.24	0.38
6	A'	270	270	0.34	4.91	0.38	0.55
7	A"	3207	3207	1.99	60.37	0.75	0.86
8	A"	1251	1251	2.45	3.18	0.75	0.86
9	A"	867	867	0.76	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.520	-1.466	0.000
F2	-0.589	-2.242	0.000
I3	0.000	0.609	0.000
H4	1.093	-1.644	0.902
H5	1.093	-1.644	-0.902

	C1	F2	I3	H4	H5
C1		1.3537	2.1386	1.0834	1.0834
F2	1.3537		2.9115	2.0003	2.0003
I3	2.1386	2.9115		2.6612	2.6612
H4	1.0834	2.0003	2.6612		1.8038
H5	1.0834	2.0003	2.6612	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.953	F2	C1	H4	109.826
F2	C1	H5	109.826	I3	C1	H4	106.735
I3	C1	H5	106.735	H4	C1	H5	112.697

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B1B95/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	-0.067
2	F	-0.184
3	I	-0.060
4	H	0.155
5	H	0.155

	x	y	z	Total
	1.535	-0.460	0.000	1.602
CHELPG
AIM
ESP

	x	y	z
x	5.493	-0.554	0.000
y	-0.554	8.470	0.000
z	0.000	0.000	5.226

<r²>	105.190
(<r²>)^1/2	10.256

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)