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	hartrees
Energy at 0K	-894.046906
Energy at 298.15K
HF Energy	-893.782320
Nuclear repulsion energy	243.813838

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	3172	3172	0.66	77.33	0.23	0.37
2	A	1335	1335	10.93	3.88	0.61	0.76
3	A	1200	1200	86.50	5.38	0.24	0.39
4	A	1091	1091	191.64	2.94	0.49	0.66
5	A	763	763	188.37	4.84	0.74	0.85
6	A	593	593	44.23	17.05	0.15	0.26
7	A	415	415	0.39	4.32	0.23	0.37
8	A	271	271	0.01	4.64	0.34	0.51
9	A	191	191	0.00	5.40	0.41	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.996	0.477	0.417
H2	1.064	0.612	1.488
F3	1.273	1.638	-0.210
Cl4	2.165	-0.757	-0.071
I5	-1.043	-0.101	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0820	1.3483	1.7683	2.1632
H2	1.0820		1.9952	2.3482	2.6862
F3	1.3483	1.9952		2.5593	2.9029
Cl4	1.7683	2.3482	2.5593		3.2749
I5	2.1632	2.6862	2.9029	3.2749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.878	H2	C1	Cl4	108.534
H2	C1	I5	106.961	F3	C1	Cl4	109.673
F3	C1	I5	109.315	Cl4	C1	I5	112.426

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B2PLYP/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	0.098
2	H	0.131
3	F	-0.158
4	Cl	-0.084
5	I	0.013

	x	y	z	Total
	-0.187	-0.078	1.131	1.149
CHELPG
AIM
ESP

	x	y	z
x	10.905	-0.320	0.122
y	-0.320	7.053	0.258
z	0.122	0.258	6.111

<r²>	199.648
(<r²>)^1/2	14.130