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	hartrees
Energy at 0K	-7444.638030
Energy at 298.15K
HF Energy	-7444.638030
Nuclear repulsion energy	400.068161

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	3268	2916	2.89	46.38	0.37	0.54
2	A	1379	1231	54.35	5.23	0.74	0.85
3	A	1247	1113	70.34	7.20	0.75	0.86
4	A	1239	1106	83.13	3.50	0.74	0.85
5	A	762	680	160.72	9.11	0.49	0.66
6	A	614	548	37.27	11.77	0.23	0.37
7	A	401	357	4.95	5.04	0.30	0.46
8	A	288	257	1.10	4.21	0.60	0.75
9	A	188	168	1.12	6.01	0.56	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	0.535	0.412
H2	1.087	0.624	1.524
F3	1.310	1.712	-0.213
Cl4	2.244	-0.792	-0.067
I5	-1.073	-0.109	-0.018

	C1	H2	F3	Cl4	I5
C1		1.1208	1.3733	1.8941	2.1937
H2	1.1208		2.0618	2.4238	2.7530
F3	1.3733	2.0618		2.6762	3.0056
Cl4	1.8941	2.4238	2.6762		3.3869
I5	2.1937	2.7530	3.0056	3.3869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.117	H2	C1	Cl4	104.055
H2	C1	I5	107.891	F3	C1	Cl4	108.943
F3	C1	I5	112.806	Cl4	C1	I5	111.690

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B3LYP/STO-3G

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	0.007
2	H	0.122
3	F	-0.027
4	Cl	-0.162
5	I	0.059

	x	y	z	Total
	-0.540	1.492	1.121	1.942
CHELPG
AIM
ESP

	x	y	z
x	5.927	-0.049	0.212
y	-0.049	2.478	0.272
z	0.212	0.272	1.236

<r²>	243.045
(<r²>)^1/2	15.590