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	hartrees
Energy at 0K	-7485.371298
Energy at 298.15K
HF Energy	-7485.371298
Nuclear repulsion energy	397.571813

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	3091	3063	5.25	99.80	0.27	0.43
2	A	1275	1263	18.27	7.91	0.75	0.85
3	A	1149	1138	90.77	7.24	0.71	0.83
4	A	1102	1092	156.03	1.82	0.48	0.64
5	A	612	607	250.61	7.22	0.39	0.56
6	A	553	548	43.07	12.76	0.29	0.45
7	A	342	339	4.53	8.30	0.31	0.48
8	A	252	249	1.40	5.55	0.63	0.78
9	A	172	170	0.25	10.82	0.53	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	0.548	0.434
H2	1.094	0.630	1.522
F3	1.292	1.720	-0.222
Cl4	2.265	-0.790	-0.070
I5	-1.079	-0.113	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0963	1.3758	1.9148	2.2200
H2	1.0963		2.0660	2.4333	2.7652
F3	1.3758	2.0660		2.6960	3.0041
Cl4	1.9148	2.4333	2.6960		3.4126
I5	2.2200	2.7652	3.0041	3.4126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	112.896	H2	C1	Cl4	104.518
H2	C1	I5	108.148	F3	C1	Cl4	108.929
F3	C1	I5	111.143	Cl4	C1	I5	111.035

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: PBEPBEultrafine/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	-0.325
2	H	0.305
3	F	-0.185
4	Cl	0.007
5	I	0.199

	x	y	z	Total
	-0.790	0.609	1.469	1.775
CHELPG
AIM
ESP

	x	y	z
x	9.773	-0.326	0.236
y	-0.326	4.697	0.410
z	0.236	0.410	3.152

<r²>	247.875
(<r²>)^1/2	15.744