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	hartrees
Energy at 0K	-8303.259571
Energy at 298.15K
HF Energy	-8303.259571
Nuclear repulsion energy	764.312517

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	705	669	148.47	13.99	0.57	0.73
2	A₁	408	388	0.02	16.88	0.01	0.02
3	A₁	213	202	0.15	8.72	0.38	0.55
4	E	713	677	137.00	2.91	0.75	0.86
4	E	713	677	137.01	2.91	0.75	0.86
5	E	288	274	0.08	5.25	0.75	0.86
5	E	288	274	0.08	5.25	0.75	0.86
6	E	172	164	0.03	3.79	0.75	0.86
6	E	172	164	0.03	3.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.775
I2	0.000	0.000	1.411
Cl3	0.000	1.684	-1.375
Cl4	1.458	-0.842	-1.375
Cl5	-1.458	-0.842	-1.375

	C1	I2	Cl3	Cl4	Cl5
C1		2.1857	1.7876	1.7876	1.7876
I2	2.1857		3.2551	3.2551	3.2551
Cl3	1.7876	3.2551		2.9165	2.9165
Cl4	1.7876	3.2551	2.9165		2.9165
Cl5	1.7876	3.2551	2.9165	2.9165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.615	I2	C1	Cl4	109.615
I2	C1	Cl5	109.615	Cl3	C1	Cl4	109.327
Cl3	C1	Cl5	109.327	Cl4	C1	Cl5	109.327

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: mPW1PW91/3-21G*

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	-0.566
2	I	0.214
3	Cl	0.117
4	Cl	0.117
5	Cl	0.117

	x	y	z	Total
	0.000	0.000	0.837	0.837
CHELPG
AIM
ESP

<r²>	394.245
(<r²>)^1/2	19.856

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)