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	hartrees
Energy at 0K	-7485.256166
Energy at 298.15K
HF Energy	-7485.156446
Nuclear repulsion energy	399.367213

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	3212	3212	4.30	95.15	0.26	0.42
2	A	1335	1335	22.85	8.02	0.75	0.86
3	A	1210	1210	114.25	8.19	0.69	0.81
4	A	1111	1111	146.10	3.40	0.71	0.83
5	A	648	648	221.98	12.37	0.61	0.76
6	A	567	567	28.31	16.72	0.23	0.37
7	A	348	348	3.76	9.19	0.31	0.47
8	A	262	262	0.20	6.00	0.61	0.76
9	A	178	178	0.46	9.99	0.55	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.980	0.537	0.439
H2	1.093	0.633	1.512
F3	1.275	1.710	-0.222
Cl4	2.266	-0.777	-0.070
I5	-1.075	-0.114	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0833	1.3778	1.9083	2.2031
H2	1.0833		2.0487	2.4226	2.7560
F3	1.3778	2.0487		2.6820	2.9813
Cl4	1.9083	2.4226	2.6820		3.4066
I5	2.2031	2.7560	2.9813	3.4066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	112.148	H2	C1	Cl4	104.768
H2	C1	I5	109.182	F3	C1	Cl4	108.323
F3	C1	I5	110.601	Cl4	C1	I5	111.702

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B2PLYP/3-21G

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	-0.258
2	H	0.288
3	F	-0.248
4	Cl	-0.008
5	I	0.225

	x	y	z	Total
	-1.084	0.302	1.559	1.923
CHELPG
AIM
ESP

	x	y	z
x	9.345	-0.379	0.226
y	-0.379	4.451	0.425
z	0.226	0.425	3.035

<r²>	246.567
(<r²>)^1/2	15.702