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	hartrees
Energy at 0K	-7485.788714
Energy at 298.15K
HF Energy	-7485.788714
Nuclear repulsion energy	410.197188

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	3176	3050	2.16	81.16	0.28	0.44
2	A	1335	1282	8.85	7.43	0.75	0.86
3	A	1237	1188	82.51	6.68	0.45	0.62
4	A	1107	1063	119.46	2.20	0.70	0.82
5	A	721	693	210.78	5.30	0.75	0.85
6	A	599	575	42.11	16.21	0.16	0.28
7	A	391	375	1.04	4.83	0.31	0.47
8	A	260	249	0.21	4.40	0.43	0.61
9	A	192	185	0.05	6.09	0.47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	0.478	0.430
H2	1.076	0.591	1.510
F3	1.292	1.665	-0.213
Cl4	2.165	-0.773	-0.074
I5	-1.047	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0882	1.3809	1.7805	2.1760
H2	1.0882		2.0419	2.3561	2.7057
F3	1.3809	2.0419		2.5929	2.9375
Cl4	1.7805	2.3561	2.5929		3.2822
I5	2.1760	2.7057	2.9375	3.2822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.027	H2	C1	Cl4	107.991
H2	C1	I5	107.219	F3	C1	Cl4	109.561
F3	C1	I5	109.309	Cl4	C1	I5	111.719

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: PBE1PBE/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	-0.173
2	H	0.302
3	F	-0.254
4	Cl	0.029
5	I	0.095

	x	y	z	Total
	-0.398	-0.117	1.321	1.384
CHELPG
AIM
ESP

	x	y	z
x	9.612	-0.382	0.120
y	-0.382	5.906	0.262
z	0.120	0.262	4.964

<r²>	233.489
(<r²>)^1/2	15.280