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	hartrees
Energy at 0K	-893.063456
Energy at 298.15K
HF Energy	-892.097979
Nuclear repulsion energy	244.685248

Atom	x (Å)	y (Å)	z (Å)
C1	0.987	0.475	0.417
H2	1.058	0.611	1.486
F3	1.268	1.639	-0.210
Cl4	2.151	-0.757	-0.071
I5	-1.037	-0.101	-0.017

	C1	H2	F3	Cl4	I5
C1		1.0795	1.3512	1.7636	2.1491
H2	1.0795		1.9934	2.3428	2.6750
F3	1.3512	1.9934		2.5574	2.8939
Cl4	1.7636	2.3428	2.5574		3.2556
I5	2.1491	2.6750	2.8939	3.2556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.683	H2	C1	Cl4	108.578
H2	C1	I5	107.197	F3	C1	Cl4	109.669
F3	C1	I5	109.410	Cl4	C1	I5	112.249

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: MP4=FULL/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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