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	hartrees
Energy at 0K	-7486.918252
Energy at 298.15K
HF Energy	-7486.918252
Nuclear repulsion energy	409.886305

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	3185	3024	2.20	81.43	0.28	0.44
2	A	1339	1271	8.84	7.34	0.75	0.86
3	A	1240	1178	83.78	6.66	0.45	0.62
4	A	1103	1047	120.37	2.24	0.70	0.82
5	A	718	682	211.29	5.40	0.74	0.85
6	A	598	568	42.51	16.29	0.16	0.28
7	A	390	370	1.06	4.90	0.30	0.47
8	A	260	247	0.19	4.44	0.43	0.60
9	A	192	182	0.05	6.17	0.47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	0.478	0.430
H2	1.077	0.591	1.508
F3	1.293	1.666	-0.212
Cl4	2.167	-0.773	-0.074
I5	-1.048	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0865	1.3814	1.7819	2.1775
H2	1.0865		2.0402	2.3559	2.7063
F3	1.3814	2.0402		2.5946	2.9398
Cl4	1.7819	2.3559	2.5946		3.2854
I5	2.1775	2.7063	2.9398	3.2854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.956	H2	C1	Cl4	107.966
H2	C1	I5	107.234	F3	C1	Cl4	109.561
F3	C1	I5	109.344	Cl4	C1	I5	111.763

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	-0.168
2	H	0.302
3	F	-0.256
4	Cl	0.026
5	I	0.096

	x	y	z	Total
	-0.417	-0.126	1.328	1.397
CHELPG
AIM
ESP

	x	y	z
x	9.626	-0.386	0.119
y	-0.386	5.902	0.261
z	0.119	0.261	4.952

<r²>	233.798
(<r²>)^1/2	15.290