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	hartrees
Energy at 0K	-7485.562998
Energy at 298.15K
HF Energy	-7485.562998
Nuclear repulsion energy	405.026128

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	3070	2927	3.78	85.39	0.29	0.45
2	A	1282	1223	8.27	7.94	0.75	0.86
3	A	1176	1121	78.45	5.77	0.51	0.68
4	A	1064	1014	123.50	1.22	0.69	0.82
5	A	653	622	220.20	3.54	0.64	0.78
6	A	565	538	60.96	13.46	0.16	0.28
7	A	369	352	2.18	5.70	0.30	0.46
8	A	245	234	0.13	4.71	0.45	0.62
9	A	180	172	0.02	7.31	0.46	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.015	0.493	0.432
H2	1.086	0.594	1.523
F3	1.306	1.688	-0.215
Cl4	2.193	-0.784	-0.074
I5	-1.061	-0.102	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0976	1.3887	1.8094	2.2060
H2	1.0976		2.0647	2.3816	2.7320
F3	1.3887	2.0647		2.6298	2.9736
Cl4	1.8094	2.3816	2.6298		3.3245
I5	2.2060	2.7320	2.9736	3.3245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.757	H2	C1	Cl4	107.480
H2	C1	I5	106.714	F3	C1	Cl4	109.935
F3	C1	I5	109.525	Cl4	C1	I5	111.392

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: PBEPBE/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	-0.184
2	H	0.288
3	F	-0.203
4	Cl	0.022
5	I	0.077

	x	y	z	Total
	-0.257	0.124	1.244	1.276
CHELPG
AIM
ESP

	x	y	z
x	10.190	-0.401	0.122
y	-0.401	6.165	0.267
z	0.122	0.267	5.060

<r²>	238.600
(<r²>)^1/2	15.447