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	hartrees
Energy at 0K	-894.240622
Energy at 298.15K
HF Energy	-894.240622
Nuclear repulsion energy	245.042073

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	3159	3159	0.53	77.70	0.23	0.37
2	A	1327	1327	10.39	3.84	0.62	0.76
3	A	1192	1192	77.08	5.23	0.23	0.37
4	A	1122	1122	200.41	3.00	0.43	0.60
5	A	780	780	192.29	4.58	0.71	0.83
6	A	598	598	45.47	17.29	0.14	0.25
7	A	422	422	0.40	3.94	0.23	0.38
8	A	274	274	0.01	4.51	0.33	0.50
9	A	192	192	0.00	5.20	0.41	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.994	0.476	0.413
H2	1.059	0.609	1.489
F3	1.269	1.629	-0.210
Cl4	2.152	-0.754	-0.070
I5	-1.038	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0858	1.3394	1.7567	2.1556
H2	1.0858		1.9922	2.3414	2.6770
F3	1.3394	1.9922		2.5458	2.8897
Cl4	1.7567	2.3414	2.5458		3.2569
I5	2.1556	2.6770	2.8897	3.2569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.023	H2	C1	Cl4	108.605
H2	C1	I5	106.643	F3	C1	Cl4	109.888
F3	C1	I5	109.312	Cl4	C1	I5	112.308

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: PBE1PBE/cc-pVTZ-PP

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	0.098
2	H	0.115
3	F	-0.139
4	Cl	-0.081
5	I	0.006

	x	y	z	Total
	-0.090	-0.022	1.117	1.120
CHELPG
AIM
ESP

	x	y	z
x	10.961	-0.327	0.119
y	-0.327	7.117	0.256
z	0.119	0.256	6.207

<r²>	197.694
(<r²>)^1/2	14.060