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	hartrees
Energy at 0K	-164.850194
Energy at 298.15K
HF Energy	-164.850194
Nuclear repulsion energy	82.022298

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	3215	3090	5.67	105.56	0.21	0.35
2	A	1290	1239	15.96	9.31	0.74	0.85
3	A	1205	1158	82.31	5.03	0.64	0.78
4	A	989	951	209.16	2.72	0.49	0.66
5	A	685	658	211.47	8.35	0.53	0.69
6	A	566	544	46.38	17.15	0.26	0.42
7	A	372	358	1.40	8.35	0.37	0.54
8	A	260	250	0.12	6.64	0.58	0.73
9	A	187	179	0.03	12.08	0.57	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.981	0.488	0.435
H2	1.074	0.624	1.511
F3	1.278	1.706	-0.213
Cl4	2.239	-0.771	-0.073
I5	-1.067	-0.109	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0879	1.4117	1.8506	2.1808
H2	1.0879		2.0454	2.4102	2.7311
F3	1.4117	2.0454		2.6607	2.9716
Cl4	1.8506	2.4102	2.6607		3.3718
I5	2.1808	2.7311	2.9716	3.3718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.143	H2	C1	Cl4	107.354
H2	C1	I5	108.680	F3	C1	Cl4	108.544
F3	C1	I5	109.762	Cl4	C1	I5	113.268

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B3LYP/LANL2DZ

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	-0.314
2	H	0.316
3	F	-0.186
4	Cl	0.002
5	I	0.183

	x	y	z	Total
	-0.966	-0.404	1.646	1.950
CHELPG
AIM
ESP

	x	y	z
x	9.325	0.046	0.367
y	0.046	3.808	0.516
z	0.367	0.516	2.263

<r²>	128.086
(<r²>)^1/2	11.318