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	hartrees
Energy at 0K	-7486.400072
Energy at 298.15K
HF Energy	-7486.400072
Nuclear repulsion energy	403.456458

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	3208	3208	2.93	95.48	0.27	0.42
2	A	1339	1339	15.95	7.75	0.74	0.85
3	A	1227	1227	101.57	8.75	0.65	0.78
4	A	1122	1122	152.03	3.47	0.70	0.83
5	A	691	691	214.43	12.27	0.66	0.79
6	A	589	589	28.83	18.33	0.24	0.38
7	A	367	367	2.95	7.95	0.33	0.49
8	A	271	271	0.15	5.80	0.60	0.75
9	A	186	186	0.54	9.18	0.55	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.974	0.527	0.434
H2	1.086	0.628	1.509
F3	1.275	1.697	-0.219
Cl4	2.231	-0.777	-0.070
I5	-1.063	-0.111	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0854	1.3737	1.8795	2.1819
H2	1.0854		2.0410	2.4036	2.7377
F3	1.3737	2.0410		2.6567	2.9621
Cl4	1.8795	2.4036	2.6567		3.3607
I5	2.1819	2.7377	2.9621	3.3607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.654	H2	C1	Cl4	105.155
H2	C1	I5	109.176	F3	C1	Cl4	108.501
F3	C1	I5	110.777	Cl4	C1	I5	111.461

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: wB97X-D/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	0.315
3	F	-0.247
4	Cl	0.021
5	I	0.247

	x	y	z	Total
	-1.038	0.272	1.591	1.919
CHELPG
AIM
ESP

	x	y	z
x	9.032	-0.323	0.239
y	-0.323	4.387	0.417
z	0.239	0.417	3.051

<r²>	241.665
(<r²>)^1/2	15.546