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	hartrees
Energy at 0K	-88.627771
Energy at 298.15K	-88.627026
HF Energy	-88.158912
Nuclear repulsion energy	98.293815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	998	974	472.48
2	A₁	635	620	21.47
3	A₁	279	273	1.76
4	E	1029	1005	268.04
4	E	1029	1005	268.04
5	E	459	448	3.20
5	E	459	448	3.20
6	E	252	246	0.16
6	E	252	246	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.167
I2	0.000	0.000	0.997
F3	0.000	1.315	-1.697
F4	1.139	-0.658	-1.697
F5	-1.139	-0.658	-1.697

	C1	I2	F3	F4	F5
C1		2.1638	1.4180	1.4180	1.4180
I2	2.1638		2.9981	2.9981	2.9981
F3	1.4180	2.9981		2.2777	2.2777
F4	1.4180	2.9981	2.2777		2.2777
F5	1.4180	2.9981	2.2777	2.2777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	111.965	I2	C1	F4	111.965
I2	C1	F5	111.965	F3	C1	F4	106.866
F3	C1	F5	106.866	F4	C1	F5	106.866

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: MP2/CEP-121G

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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HF vs MP2 Bad vib. Calc. vs exp. 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All results from a given calculation for CF3I (trifluoroiodomethane)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)