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	hartrees
Energy at 0K	-7057.947383
Energy at 298.15K
HF Energy	-7057.947383
Nuclear repulsion energy	213.640498

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'	3020	2992	12.48	116.78	0.09	0.16
2	A'	1438	1425	0.77	10.56	0.72	0.84
3	A'	1241	1229	56.44	2.17	0.35	0.52
4	A'	1055	1046	225.74	2.19	0.73	0.85
5	A'	530	525	51.89	21.24	0.27	0.43
6	A'	253	251	0.39	6.68	0.41	0.59
7	A"	3107	3078	5.15	63.98	0.75	0.86
8	A"	1203	1192	1.79	5.89	0.75	0.86
9	A"	834	826	0.94	2.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.511	0.000
F2	-0.595	-2.295	0.000
I3	0.000	0.624	0.000
H4	1.104	-1.675	0.916
H5	1.104	-1.675	-0.916

	C1	F2	I3	H4	H5
C1		1.3663	2.1989	1.0962	1.0962
F2	1.3663		2.9795	2.0270	2.0270
I3	2.1989	2.9795		2.7101	2.7101
H4	1.0962	2.0270	2.7101		1.8318
H5	1.0962	2.0270	2.7101	1.8318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	I3	111.227	F2	C1	H4	110.315
F2	C1	H5	110.315	I3	C1	H4	105.744
I3	C1	H5	105.744	H4	C1	H5	113.334

All results from a given calculation for CH₂FI (fluoroiodomethane)

using model chemistry: PBEPBEultrafine/6-311G**

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	-0.124
2	F	-0.183
3	I	-0.029
4	H	0.168
5	H	0.168

	x	y	z	Total
	1.584	-0.782	0.000	1.766
CHELPG
AIM
ESP

	x	y	z
x	4.537	-0.617	0.000
y	-0.617	8.038	0.000
z	0.000	0.000	4.267

<r²>	120.949
(<r²>)^1/2	10.998

All results from a given calculation for CH2FI (fluoroiodomethane)

using model chemistry: PBEPBEultrafine/6-311G**

States and conformations

All results from a given calculation for CH₂FI (fluoroiodomethane)