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	hartrees
Energy at 0K	-7485.495620
Energy at 298.15K
HF Energy	-7485.341749
Nuclear repulsion energy	406.884710

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	3193	3193	2.69	80.17	0.28	0.44
2	A	1347	1347	11.29	7.74	0.75	0.86
3	A	1243	1243	96.35	6.89	0.46	0.63
4	A	1083	1083	114.88	2.87	0.67	0.80
5	A	701	701	204.95	6.36	0.74	0.85
6	A	587	587	44.49	17.54	0.17	0.29
7	A	383	383	1.25	5.44	0.29	0.45
8	A	255	255	0.14	4.90	0.43	0.60
9	A	190	190	0.05	6.49	0.47	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.012	0.481	0.435
H2	1.087	0.594	1.511
F3	1.301	1.674	-0.214
Cl4	2.186	-0.776	-0.074
I5	-1.057	-0.101	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0845	1.3888	1.7934	2.1967
H2	1.0845		2.0464	2.3656	2.7234
F3	1.3888	2.0464		2.6087	2.9585
Cl4	1.7934	2.3656	2.6087		3.3134
I5	2.1967	2.7234	2.9585	3.3134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.067	H2	C1	Cl4	108.021
H2	C1	I5	107.278	F3	C1	Cl4	109.468
F3	C1	I5	109.117	Cl4	C1	I5	111.882

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	-0.094
2	H	0.274
3	F	-0.262
4	Cl	0.005
5	I	0.077

	x	y	z	Total
	-0.387	-0.110	1.339	1.398
CHELPG
AIM
ESP

	x	y	z
x	9.668	-0.367	0.128
y	-0.367	5.870	0.260
z	0.128	0.260	4.904

<r²>	237.186
(<r²>)^1/2	15.401