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	hartrees
Energy at 0K	-1716.572816
Energy at 298.15K
HF Energy	-1716.572816
Nuclear repulsion energy	492.810884

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	664	639	158.20	26.04	0.50	0.67
2	A₁	403	388	0.21	15.79	0.00	0.00
3	A₁	200	192	0.15	10.25	0.34	0.50
4	E	726	699	134.33	2.72	0.75	0.86
4	E	726	699	134.33	2.72	0.75	0.86
5	E	282	272	0.38	3.73	0.75	0.86
5	E	282	272	0.38	3.73	0.75	0.86
6	E	169	162	0.04	3.07	0.75	0.86
6	E	169	162	0.04	3.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.783
I2	0.000	0.000	1.411
Cl3	0.000	1.677	-1.374
Cl4	1.452	-0.838	-1.374
Cl5	-1.452	-0.838	-1.374

	C1	I2	Cl3	Cl4	Cl5
C1		2.1935	1.7779	1.7779	1.7779
I2	2.1935		3.2503	3.2503	3.2503
Cl3	1.7779	3.2503		2.9044	2.9044
Cl4	1.7779	3.2503	2.9044		2.9044
Cl5	1.7779	3.2503	2.9044	2.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.413	I2	C1	Cl4	109.413
I2	C1	Cl5	109.413	Cl3	C1	Cl4	109.530
Cl3	C1	Cl5	109.530	Cl4	C1	Cl5	109.530

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B3LYP/Def2TZVPP

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	0.055
2	I	0.042
3	Cl	-0.032
4	Cl	-0.032
5	Cl	-0.032

	x	y	z	Total
	0.000	0.000	0.392	0.392
CHELPG
AIM
ESP

	x	y	z
x	10.837	0.000	0.000
y	0.000	10.838	-0.000
z	0.000	-0.000	14.029

<r²>	336.039
(<r²>)^1/2	18.331

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)