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	hartrees
Energy at 0K	-1714.416706
Energy at 298.15K
HF Energy	-1714.416706
Nuclear repulsion energy	493.335745

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	667	667	170.09	19.88	0.49	0.66
2	A₁	401	401	0.29	16.87	0.00	0.00
3	A₁	198	198	0.09	9.82	0.32	0.48
4	E	726	726	145.91	2.01	0.75	0.86
4	E	726	726	145.91	2.01	0.75	0.86
5	E	277	277	0.24	4.18	0.75	0.86
5	E	277	277	0.24	4.18	0.75	0.86
6	E	163	163	0.02	3.29	0.75	0.86
6	E	163	163	0.02	3.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.780
I2	0.000	0.000	1.408
Cl3	0.000	1.676	-1.371
Cl4	1.451	-0.838	-1.371
Cl5	-1.451	-0.838	-1.371

	C1	I2	Cl3	Cl4	Cl5
C1		2.1882	1.7771	1.7771	1.7771
I2	2.1882		3.2454	3.2454	3.2454
Cl3	1.7771	3.2454		2.9029	2.9029
Cl4	1.7771	3.2454	2.9029		2.9029
Cl5	1.7771	3.2454	2.9029	2.9029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.422	I2	C1	Cl4	109.422
I2	C1	Cl5	109.422	Cl3	C1	Cl4	109.520
Cl3	C1	Cl5	109.520	Cl4	C1	Cl5	109.520

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: TPSSh/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	0.121
3	Cl	-0.014
4	Cl	-0.014
5	Cl	-0.014

	x	y	z	Total
	0.000	0.000	0.381	0.381
CHELPG
AIM
ESP

	x	y	z
x	10.794	0.000	0.000
y	0.000	10.795	-0.000
z	0.000	-0.000	13.712

<r²>	335.220
(<r²>)^1/2	18.309

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)