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	hartrees
Energy at 0K	-7444.851375
Energy at 298.15K
HF Energy	-7444.851375
Nuclear repulsion energy	403.343708

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	3310	3310	1.71	42.99	0.37	0.54
2	A	1405	1405	51.91	5.33	0.75	0.86
3	A	1280	1280	75.35	7.44	0.75	0.86
4	A	1254	1254	80.74	3.70	0.70	0.82
5	A	810	810	150.61	9.29	0.58	0.73
6	A	628	628	39.18	12.95	0.22	0.36
7	A	415	415	5.26	4.64	0.30	0.46
8	A	298	298	0.95	4.19	0.58	0.74
9	A	197	197	1.19	5.49	0.56	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.970	0.526	0.410
H2	1.078	0.617	1.520
F3	1.301	1.704	-0.211
Cl4	2.221	-0.788	-0.067
I5	-1.063	-0.108	-0.018

	C1	H2	F3	Cl4	I5
C1		1.1191	1.3716	1.8759	2.1725
H2	1.1191		2.0558	2.4082	2.7338
F3	1.3716	2.0558		2.6603	2.9847
Cl4	1.8759	2.4082	2.6603		3.3547
I5	2.1725	2.7338	2.9847	3.3547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.847	H2	C1	Cl4	104.177
H2	C1	I5	107.984	F3	C1	Cl4	109.017
F3	C1	I5	112.773	Cl4	C1	I5	111.710

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: wB97X-D/STO-3G

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	0.008
2	H	0.124
3	F	-0.037
4	Cl	-0.158
5	I	0.062

	x	y	z	Total
	-0.491	1.423	1.159	1.900
CHELPG
AIM
ESP

	x	y	z
x	5.557	-0.059	0.197
y	-0.059	2.395	0.262
z	0.197	0.262	1.219

<r²>	239.500
(<r²>)^1/2	15.476