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	hartrees
Energy at 0K	-892.818637
Energy at 298.15K
HF Energy	-892.818637
Nuclear repulsion energy	246.067268

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	3051	3051	0.29	83.46	0.23	0.38
2	A	1258	1258	7.26	4.33	0.66	0.79
3	A	1129	1129	63.37	2.71	0.23	0.38
4	A	1108	1108	191.20	2.90	0.32	0.49
5	A	759	759	193.62	3.18	0.72	0.84
6	A	584	584	51.77	14.87	0.13	0.23
7	A	414	414	0.38	3.93	0.25	0.40
8	A	266	266	0.09	4.33	0.34	0.51
9	A	186	186	0.02	5.48	0.42	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	0.476	0.413
H2	1.052	0.607	1.500
F3	1.266	1.623	-0.211
Cl4	2.137	-0.754	-0.070
I5	-1.033	-0.099	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0967	1.3341	1.7476	2.1494
H2	1.0967		2.0012	2.3445	2.6736
F3	1.3341	2.0012		2.5353	2.8786
Cl4	1.7476	2.3445	2.5353		3.2372
I5	2.1494	2.6736	2.8786	3.2372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.453	H2	C1	Cl4	108.872
H2	C1	I5	106.328	F3	C1	Cl4	109.992
F3	C1	I5	109.211	Cl4	C1	I5	111.929

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: LSDA/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	0.002
2	H	0.135
3	F	-0.097
4	Cl	-0.043
5	I	0.004

	x	y	z	Total
	0.004	0.005	1.076	1.076
CHELPG
AIM
ESP

	x	y	z
x	11.196	-0.343	0.118
y	-0.343	7.240	0.277
z	0.118	0.277	6.278

<r²>	196.087
(<r²>)^1/2	14.003