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	hartrees
Energy at 0K	-8337.269749
Energy at 298.15K
HF Energy	-8336.825330
Nuclear repulsion energy	762.999376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	680	680	163.07	23.00	0.55	0.71
2	A₁	410	410	0.22	15.33	0.00	0.01
3	A₁	204	204	0.29	11.83	0.38	0.55
4	E	754	754	155.82	2.00	0.75	0.86
4	E	754	754	155.82	2.00	0.75	0.86
5	E	295	295	0.36	5.98	0.75	0.86
5	E	295	295	0.36	5.98	0.75	0.86
6	E	176	176	0.01	4.38	0.75	0.86
6	E	176	176	0.01	4.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.789
I2	0.000	0.000	1.418
Cl3	0.000	1.679	-1.381
Cl4	1.454	-0.840	-1.381
Cl5	-1.454	-0.840	-1.381

	C1	I2	Cl3	Cl4	Cl5
C1		2.2071	1.7809	1.7809	1.7809
I2	2.2071		3.2648	3.2648	3.2648
Cl3	1.7809	3.2648		2.9089	2.9089
Cl4	1.7809	3.2648	2.9089		2.9089
Cl5	1.7809	3.2648	2.9089	2.9089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.436	I2	C1	Cl4	109.436
I2	C1	Cl5	109.436	Cl3	C1	Cl4	109.506
Cl3	C1	Cl5	109.506	Cl4	C1	Cl5	109.506

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)