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	hartrees
Energy at 0K	-896.179918
Energy at 298.15K
HF Energy	-896.179918
Nuclear repulsion energy	242.541317

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	3067	3067	0.66	86.10	0.24	0.39
2	A	1265	1265	7.98	3.88	0.67	0.80
3	A	1133	1133	68.64	4.32	0.21	0.35
4	A	1036	1036	199.36	1.69	0.68	0.81
5	A	726	726	196.10	4.12	0.74	0.85
6	A	561	561	57.54	14.86	0.15	0.26
7	A	402	402	0.27	4.16	0.25	0.40
8	A	257	257	0.30	4.81	0.36	0.53
9	A	182	182	0.07	6.25	0.42	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	0.475	0.416
H2	1.069	0.609	1.500
F3	1.288	1.647	-0.210
Cl4	2.171	-0.764	-0.071
I5	-1.049	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0938	1.3582	1.7679	2.1799
H2	1.0938		2.0126	2.3601	2.7003
F3	1.3582	2.0126		2.5714	2.9248
Cl4	1.7679	2.3601	2.5714		3.2888
I5	2.1799	2.7003	2.9248	3.2888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.861	H2	C1	Cl4	108.830
H2	C1	I5	106.364	F3	C1	Cl4	109.989
F3	C1	I5	109.307	Cl4	C1	I5	112.412

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.048
2	H	0.160
3	F	-0.116
4	Cl	-0.059
5	I	-0.033

	x	y	z	Total
	-0.020	-0.084	1.064	1.067
CHELPG
AIM
ESP

	x	y	z
x	11.836	-0.244	0.173
y	-0.244	7.481	0.246
z	0.173	0.246	6.476

<r²>	201.138
(<r²>)^1/2	14.182