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	hartrees
Energy at 0K	-896.993593
Energy at 298.15K
HF Energy	-896.993593
Nuclear repulsion energy	241.684464

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	3090	3048	1.43	85.85	0.24	0.39
2	A	1288	1270	9.34	3.78	0.66	0.80
3	A	1149	1134	77.49	4.69	0.22	0.36
4	A	1035	1021	211.33	2.01	0.67	0.80
5	A	706	696	204.94	4.48	0.75	0.85
6	A	552	544	67.69	16.09	0.16	0.28
7	A	402	397	0.43	4.46	0.24	0.38
8	A	254	250	0.87	5.37	0.35	0.52
9	A	182	179	0.19	7.12	0.40	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.020	0.478	0.415
H2	1.077	0.611	1.494
F3	1.298	1.647	-0.210
Cl4	2.182	-0.766	-0.071
I5	-1.056	-0.100	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0888	1.3546	1.7703	2.1978
H2	1.0888		2.0067	2.3595	2.7086
F3	1.3546	2.0067		2.5734	2.9381
Cl4	1.7703	2.3595	2.5734		3.3068
I5	2.1978	2.7086	2.9381	3.3068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.942	H2	C1	Cl4	108.887
H2	C1	I5	106.016	F3	C1	Cl4	110.167
F3	C1	I5	109.292	Cl4	C1	I5	112.444

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B97D3/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	0.094
2	H	0.139
3	F	-0.132
4	Cl	-0.067
5	I	-0.034

	x	y	z	Total
	0.046	-0.048	1.086	1.088
CHELPG
AIM
ESP

	x	y	z
x	11.908	-0.241	0.182
y	-0.241	7.416	0.248
z	0.182	0.248	6.408

<r²>	202.593
(<r²>)^1/2	14.234