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	hartrees
Energy at 0K	-7486.323580
Energy at 298.15K
HF Energy	-7486.323580
Nuclear repulsion energy	398.873713

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	3180	3068	4.57	97.75	0.26	0.42
2	A	1321	1274	21.33	7.78	0.75	0.86
3	A	1192	1150	109.90	7.70	0.68	0.81
4	A	1118	1078	157.09	2.49	0.75	0.86
5	A	635	613	239.98	10.12	0.55	0.71
6	A	563	543	33.60	16.21	0.25	0.41
7	A	349	337	4.04	8.69	0.31	0.48
8	A	258	249	0.47	5.82	0.61	0.76
9	A	176	170	0.36	10.27	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.987	0.541	0.435
H2	1.094	0.631	1.512
F3	1.282	1.709	-0.221
Cl4	2.266	-0.780	-0.070
I5	-1.077	-0.113	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0856	1.3714	1.9073	2.2120
H2	1.0856		2.0490	2.4224	2.7579
F3	1.3714	2.0490		2.6807	2.9877
Cl4	1.9073	2.4224	2.6807		3.4095
I5	2.2120	2.7579	2.9877	3.4095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	112.492	H2	C1	Cl4	104.711
H2	C1	I5	108.638	F3	C1	Cl4	108.584
F3	C1	I5	110.782	Cl4	C1	I5	111.509

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B3LYPultrafine/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	-0.277
2	H	0.293
3	F	-0.229
4	Cl	-0.001
5	I	0.214

	x	y	z	Total
	-0.972	0.424	1.535	1.866
CHELPG
AIM
ESP

	x	y	z
x	9.521	-0.359	0.234
y	-0.359	4.502	0.422
z	0.234	0.422	3.079

<r²>	246.859
(<r²>)^1/2	15.712