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	hartrees
Energy at 0K	-55.737715
Energy at 298.15K
HF Energy	-55.737715
Nuclear repulsion energy	58.962492

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	3363	3069	4.63	89.66	0.24	0.39
2	A	1416	1293	28.12	11.17	0.74	0.85
3	A	1327	1211	136.55	17.29	0.53	0.69
4	A	1109	1012	220.65	8.89	0.75	0.85
5	A	801	731	207.86	20.51	0.61	0.76
6	A	622	568	34.20	32.03	0.26	0.42
7	A	411	375	2.40	9.18	0.34	0.51
8	A	287	262	2.11	6.98	0.55	0.71
9	A	205	187	0.43	11.79	0.58	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.968	0.473	0.435
H2	1.064	0.628	1.493
F3	1.251	1.674	-0.213
Cl4	2.217	-0.752	-0.072
I5	-1.053	-0.109	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0739	1.3934	1.8216	2.1522
H2	1.0739		2.0097	2.3845	2.7041
F3	1.3934	2.0097		2.6151	2.9203
Cl4	1.8216	2.3845	2.6151		3.3338
I5	2.1522	2.7041	2.9203	3.3338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	108.392	H2	C1	Cl4	108.080
H2	C1	I5	109.290	F3	C1	Cl4	108.124
F3	C1	I5	109.022	Cl4	C1	I5	113.800

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: HF/CEP-121G

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	-0.329
2	H	0.251
3	F	-0.253
4	Cl	0.032
5	I	0.299

	x	y	z	Total
	-1.270	-0.548	1.873	2.329
CHELPG
AIM
ESP

	x	y	z
x	9.343	-0.120	0.329
y	-0.120	4.069	0.492
z	0.329	0.492	2.789

<r²>	114.186
(<r²>)^1/2	10.686