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	hartrees
Energy at 0K	-1712.171790
Energy at 298.15K
HF Energy	-1711.052191
Nuclear repulsion energy	497.882900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	751	751	109.18
2	A₁	425	425	0.09
3	A₁	217	217	0.19
4	E	815	815	101.90
4	E	815	815	101.90
5	E	294	294	0.05
5	E	294	294	0.05
6	E	178	178	0.05
6	E	178	178	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.764
I2	0.000	0.000	1.392
Cl3	0.000	1.663	-1.356
Cl4	1.440	-0.831	-1.356
Cl5	-1.440	-0.831	-1.356

	C1	I2	Cl3	Cl4	Cl5
C1		2.1553	1.7655	1.7655	1.7655
I2	2.1553		3.2121	3.2121	3.2121
Cl3	1.7655	3.2121		2.8803	2.8803
Cl4	1.7655	3.2121	2.8803		2.8803
Cl5	1.7655	3.2121	2.8803	2.8803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.620	I2	C1	Cl4	109.620
I2	C1	Cl5	109.620	Cl3	C1	Cl4	109.322
Cl3	C1	Cl5	109.322	Cl4	C1	Cl5	109.322

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: MP3=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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All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: MP3=FULL/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)