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	hartrees
Energy at 0K	-7486.729496
Energy at 298.15K
HF Energy	-7486.729496
Nuclear repulsion energy	402.918172

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	3203	3058	3.18	95.56	0.26	0.42
2	A	1330	1269	17.83	7.52	0.75	0.86
3	A	1214	1159	102.86	7.82	0.68	0.81
4	A	1133	1082	154.45	2.51	0.75	0.86
5	A	668	638	237.85	10.08	0.59	0.74
6	A	582	556	31.64	16.10	0.25	0.39
7	A	361	345	3.40	7.95	0.33	0.49
8	A	267	255	0.20	5.52	0.61	0.76
9	A	183	175	0.44	9.63	0.55	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.977	0.529	0.434
H2	1.084	0.626	1.510
F3	1.275	1.696	-0.220
Cl4	2.236	-0.776	-0.070
I5	-1.065	-0.111	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0855	1.3699	1.8822	2.1874
H2	1.0855		2.0425	2.4058	2.7376
F3	1.3699	2.0425		2.6566	2.9634
Cl4	1.8822	2.4058	2.6566		3.3682
I5	2.1874	2.7376	2.9634	3.3682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	112.060	H2	C1	Cl4	105.133
H2	C1	I5	108.808	F3	C1	Cl4	108.522
F3	C1	I5	110.720	Cl4	C1	I5	111.492

All results from a given calculation for CHFClI (fluorochloroiodomethane)

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	-0.337
2	H	0.320
3	F	-0.240
4	Cl	0.024
5	I	0.233

	x	y	z	Total
	-0.930	0.317	1.575	1.856
CHELPG
AIM
ESP

	x	y	z
x	9.197	-0.338	0.230
y	-0.338	4.429	0.414
z	0.230	0.414	3.068

<r²>	242.259
(<r²>)^1/2	15.565