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	hartrees
Energy at 0K	-1715.034288
Energy at 298.15K
HF Energy	-1715.034288
Nuclear repulsion energy	489.515792

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	616	616	192.52	18.18	0.47	0.64
2	A₁	389	389	0.23	17.11	0.00	0.00
3	A₁	189	189	1.09	12.29	0.29	0.45
4	E	680	680	160.38	1.35	0.75	0.86
4	E	680	680	160.34	1.36	0.75	0.86
5	E	277	277	0.81	4.59	0.75	0.86
5	E	277	277	0.81	4.59	0.75	0.86
6	E	164	164	0.03	3.53	0.75	0.86
6	E	164	164	0.03	3.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
I2	0.000	0.000	1.425
Cl3	0.000	1.685	-1.386
Cl4	1.459	-0.842	-1.386
Cl5	-1.459	-0.842	-1.386

	C1	I2	Cl3	Cl4	Cl5
C1		2.2254	1.7839	1.7839	1.7839
I2	2.2254		3.2773	3.2773	3.2773
Cl3	1.7839	3.2773		2.9185	2.9185
Cl4	1.7839	3.2773	2.9185		2.9185
Cl5	1.7839	3.2773	2.9185	2.9185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.165	I2	C1	Cl4	109.165
I2	C1	Cl5	109.165	Cl3	C1	Cl4	109.775
Cl3	C1	Cl5	109.775	Cl4	C1	Cl5	109.775

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B97D3/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	-0.080
2	I	0.101
3	Cl	-0.007
4	Cl	-0.007
5	Cl	-0.007

	x	y	z	Total
	0.000	0.000	0.218	0.218
CHELPG
AIM
ESP

<r²>	340.108
(<r²>)^1/2	18.442

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B97D3/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)