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	hartrees
Energy at 0K	-894.627393
Energy at 298.15K
HF Energy	-894.627393
Nuclear repulsion energy	242.582294

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	3149	3149	0.68	78.89	0.23	0.38
2	A	1324	1324	10.44	4.01	0.61	0.76
3	A	1184	1184	84.42	5.46	0.23	0.38
4	A	1083	1083	201.11	2.86	0.47	0.64
5	A	737	737	197.23	4.63	0.74	0.85
6	A	577	577	51.12	17.94	0.15	0.26
7	A	410	410	0.40	4.49	0.23	0.37
8	A	265	265	0.10	5.03	0.33	0.50
9	A	186	186	0.01	6.14	0.40	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.006	0.480	0.416
H2	1.071	0.613	1.489
F3	1.281	1.640	-0.211
Cl4	2.181	-0.758	-0.071
I5	-1.051	-0.101	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0831	1.3476	1.7748	2.1813
H2	1.0831		1.9972	2.3546	2.6989
F3	1.3476	1.9972		2.5655	2.9174
Cl4	1.7748	2.3546	2.5655		3.2993
I5	2.1813	2.6989	2.9174	3.2993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.032	H2	C1	Cl4	108.521
H2	C1	I5	106.635	F3	C1	Cl4	109.743
F3	C1	I5	109.240	Cl4	C1	I5	112.610

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B3LYP/cc-pVTZ-PP

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	0.108
2	H	0.121
3	F	-0.156
4	Cl	-0.084
5	I	0.011

	x	y	z	Total
	-0.158	-0.044	1.129	1.141
CHELPG
AIM
ESP

	x	y	z
x	11.232	-0.337	0.125
y	-0.337	7.160	0.265
z	0.125	0.265	6.198

<r²>	201.673
(<r²>)^1/2	14.201