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	hartrees
Energy at 0K	-56.738971
Energy at 298.15K
HF Energy	-56.738971
Nuclear repulsion energy	57.836019

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	3188	3087	7.69	116.70	0.22	0.36
2	A	1278	1237	18.46	11.10	0.75	0.86
3	A	1185	1148	101.19	11.10	0.68	0.81
4	A	985	954	198.66	3.88	0.59	0.74
5	A	692	671	229.36	10.10	0.53	0.69
6	A	565	547	49.76	19.41	0.31	0.47
7	A	372	361	1.19	9.31	0.39	0.56
8	A	258	250	0.12	7.19	0.59	0.74
9	A	184	178	0.02	13.50	0.59	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.983	0.489	0.440
H2	1.075	0.638	1.522
F3	1.271	1.713	-0.216
Cl4	2.257	-0.769	-0.073
I5	-1.071	-0.112	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0960	1.4178	1.8623	2.1889
H2	1.0960		2.0522	2.4328	2.7462
F3	1.4178	2.0522		2.6744	2.9755
Cl4	1.8623	2.4328	2.6744		3.3930
I5	2.1889	2.7462	2.9755	3.3930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	108.779	H2	C1	Cl4	107.817
H2	C1	I5	108.839	F3	C1	Cl4	108.480
F3	C1	I5	109.308	Cl4	C1	I5	113.515

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B3LYP/CEP-31G

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	-0.383
2	H	0.284
3	F	-0.149
4	Cl	0.031
5	I	0.217

	x	y	z	Total
	-1.007	-0.471	1.716	2.045
CHELPG
AIM
ESP

	x	y	z
x	9.899	-0.171	0.284
y	-0.171	4.296	0.547
z	0.284	0.547	2.502

<r²>	117.044
(<r²>)^1/2	10.819