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	hartrees
Energy at 0K	-7029.407787
Energy at 298.15K
HF Energy	-7029.407787
Nuclear repulsion energy	213.986456

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'	3126	2969	12.65	98.52	0.10	0.19
2	A'	1549	1471	0.33	13.90	0.73	0.85
3	A'	1339	1271	65.09	2.71	0.56	0.72
4	A'	1098	1042	131.12	2.71	0.74	0.85
5	A'	574	545	46.43	24.73	0.26	0.41
6	A'	257	244	0.38	5.19	0.44	0.61
7	A"	3205	3044	5.95	64.53	0.75	0.86
8	A"	1248	1185	0.81	8.67	0.75	0.86
9	A"	894	849	1.29	4.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.535	-1.496	0.000
F2	-0.606	-2.293	0.000
I3	0.000	0.621	0.000
H4	1.123	-1.658	0.902
H5	1.123	-1.658	-0.902

	C1	F2	I3	H4	H5
C1		1.3910	2.1840	1.0886	1.0886
F2	1.3910		2.9762	2.0505	2.0505
I3	2.1840	2.9762		2.6957	2.6957
H4	1.0886	2.0505	2.6957		1.8036
H5	1.0886	2.0505	2.6957	1.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.752	F2	C1	H4	110.982
F2	C1	H5	110.982	I3	C1	H4	106.018
I3	C1	H5	106.018	H4	C1	H5	111.867

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: mPW1PW91/3-21G*

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	-0.245
2	F	-0.277
3	I	0.010
4	H	0.256
5	H	0.256

	x	y	z	Total
	1.722	-0.506	0.000	1.795
CHELPG
AIM
ESP

	x	y	z
x	4.519	-0.501	0.000
y	-0.501	7.280	0.000
z	0.000	0.000	4.279

<r²>	120.290
(<r²>)^1/2	10.968

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)