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	hartrees
Energy at 0K	-1717.022170
Energy at 298.15K
HF Energy	-1717.022170
Nuclear repulsion energy	490.823822

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	613	605	189.96	23.35	0.48	0.65
2	A₁	392	386	0.36	16.30	0.00	0.00
3	A₁	189	186	1.24	12.43	0.32	0.48
4	E	683	674	156.52	1.82	0.75	0.86
4	E	683	674	156.48	1.83	0.75	0.86
5	E	278	274	0.80	4.09	0.75	0.86
5	E	278	274	0.80	4.09	0.75	0.86
6	E	165	163	0.03	3.36	0.75	0.86
6	E	165	163	0.03	3.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.800
I2	0.000	0.000	1.420
Cl3	0.000	1.681	-1.382
Cl4	1.456	-0.840	-1.382
Cl5	-1.456	-0.840	-1.382

	C1	I2	Cl3	Cl4	Cl5
C1		2.2204	1.7788	1.7788	1.7788
I2	2.2204		3.2680	3.2680	3.2680
Cl3	1.7788	3.2680		2.9114	2.9114
Cl4	1.7788	3.2680	2.9114		2.9114
Cl5	1.7788	3.2680	2.9114	2.9114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.100	I2	C1	Cl4	109.100
I2	C1	Cl5	109.100	Cl3	C1	Cl4	109.840
Cl3	C1	Cl5	109.840	Cl4	C1	Cl5	109.840

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B97D3/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	0.064
2	I	0.019
3	Cl	-0.028
4	Cl	-0.028
5	Cl	-0.028

	x	y	z	Total
	0.000	0.000	0.163	0.163
CHELPG
AIM
ESP

<r²>	338.341
(<r²>)^1/2	18.394

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)