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	hartrees
Energy at 0K	-42.439769
Energy at 298.15K
HF Energy	-42.439769
Nuclear repulsion energy	36.158591

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'	3122	3024	27.60	149.60	0.09	0.16
2	A'	1462	1416	0.31	20.97	0.55	0.71
3	A'	1298	1257	70.78	3.49	0.58	0.73
4	A'	978	947	189.37	7.19	0.58	0.74
5	A'	542	525	58.91	31.01	0.40	0.57
6	A'	252	244	0.57	9.67	0.56	0.72
7	A"	3235	3133	16.72	73.25	0.75	0.86
8	A"	1190	1152	2.90	15.89	0.75	0.86
9	A"	866	839	3.19	13.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.553	-1.500	0.000
F2	-0.617	-2.321	0.000
I3	0.000	0.628	0.000
H4	1.118	-1.694	0.920
H5	1.118	-1.694	-0.920

	C1	F2	I3	H4	H5
C1		1.4297	2.1985	1.0965	1.0965
F2	1.4297		3.0132	2.0614	2.0614
I3	2.1985	3.0132		2.7359	2.7359
H4	1.0965	2.0614	2.7359		1.8397
H5	1.0965	2.0614	2.7359	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	110.499	F2	C1	H4	108.651
F2	C1	H5	108.651	I3	C1	H4	107.491
I3	C1	H5	107.491	H4	C1	H5	114.046

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: B3LYP/CEP-31G

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	-0.377
2	F	-0.208
3	I	0.111
4	H	0.237
5	H	0.237

	x	y	z	Total
	2.341	-0.041	0.000	2.341
CHELPG
AIM
ESP

	x	y	z
x	2.402	-0.913	0.000
y	-0.913	7.633	0.000
z	0.000	0.000	1.975

<r²>	83.196
(<r²>)^1/2	9.121

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)