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	hartrees
Energy at 0K	-8338.361991
Energy at 298.15K
HF Energy	-8338.361991
Nuclear repulsion energy	766.613978

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	718	718	148.00	23.98	0.54	0.70
2	A₁	418	418	0.03	14.49	0.00	0.01
3	A₁	212	212	0.00	10.35	0.39	0.56
4	E	772	772	154.66	2.13	0.75	0.86
4	E	772	772	154.75	2.14	0.75	0.86
5	E	297	297	0.24	5.56	0.75	0.86
5	E	297	297	0.24	5.55	0.75	0.86
6	E	179	179	0.01	4.07	0.75	0.86
6	E	179	179	0.01	4.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.775
I2	0.000	0.000	1.409
Cl3	0.000	1.675	-1.373
Cl4	1.451	-0.838	-1.373
Cl5	-1.451	-0.838	-1.373

	C1	I2	Cl3	Cl4	Cl5
C1		2.1839	1.7790	1.7790	1.7790
I2	2.1839		3.2476	3.2476	3.2476
Cl3	1.7790	3.2476		2.9020	2.9020
Cl4	1.7790	3.2476	2.9020		2.9020
Cl5	1.7790	3.2476	2.9020	2.9020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.646	I2	C1	Cl4	109.646
I2	C1	Cl5	109.646	Cl3	C1	Cl4	109.296
Cl3	C1	Cl5	109.296	Cl4	C1	Cl5	109.296

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: wB97X-D/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	-0.483
2	I	0.206
3	Cl	0.092
4	Cl	0.092
5	Cl	0.092

	x	y	z	Total
	0.000	0.000	0.729	0.729
CHELPG
AIM
ESP

	x	y	z
x	9.126	0.000	0.000
y	0.000	9.124	0.001
z	0.000	0.001	11.783

<r²>	392.672
(<r²>)^1/2	19.816

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)