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	hartrees
Energy at 0K	-8338.568884
Energy at 298.15K
HF Energy	-8338.568884
Nuclear repulsion energy	768.446086

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	713	713	148.67	37.46	0.52	0.68
2	A₁	419	419	0.07	16.71	0.00	0.00
3	A₁	212	212	0.00	12.17	0.39	0.57
4	E	777	777	152.04	2.49	0.75	0.86
4	E	777	777	151.52	2.54	0.75	0.86
5	E	296	296	0.15	5.78	0.75	0.86
5	E	296	296	0.15	5.75	0.75	0.86
6	E	178	178	0.00	4.43	0.75	0.86
6	E	178	178	0.00	4.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.776
I2	0.000	0.000	1.406
Cl3	0.000	1.671	-1.370
Cl4	1.447	-0.835	-1.370
Cl5	-1.447	-0.835	-1.370

	C1	I2	Cl3	Cl4	Cl5
C1		2.1818	1.7733	1.7733	1.7733
I2	2.1818		3.2400	3.2400	3.2400
Cl3	1.7733	3.2400		2.8940	2.8940
Cl4	1.7733	3.2400	2.8940		2.8940
Cl5	1.7733	3.2400	2.8940	2.8940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.576	I2	C1	Cl4	109.576
I2	C1	Cl5	109.576	Cl3	C1	Cl4	109.366
Cl3	C1	Cl5	109.366	Cl4	C1	Cl5	109.366

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.514
2	I	0.204
3	Cl	0.103
4	Cl	0.103
5	Cl	0.103

	x	y	z	Total
	0.000	0.000	0.724	0.724
CHELPG
AIM
ESP

	x	y	z
x	9.057	0.000	0.000
y	0.000	9.055	-0.001
z	0.000	-0.001	12.059

<r²>	391.124
(<r²>)^1/2	19.777

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)