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	hartrees
Energy at 0K	-1714.516258
Energy at 298.15K
HF Energy	-1714.516258
Nuclear repulsion energy	495.712477

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	728	728	132.82	22.06	0.50	0.67
2	A₁	416	416	0.05	15.26	0.00	0.00
3	A₁	212	212	0.08	7.93	0.33	0.49
4	E	775	775	123.15	2.36	0.75	0.86
4	E	775	775	123.18	2.37	0.75	0.86
5	E	289	289	0.14	3.67	0.75	0.86
5	E	289	289	0.14	3.66	0.75	0.86
6	E	173	173	0.05	2.87	0.75	0.86
6	E	173	173	0.05	2.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.767
I2	0.000	0.000	1.398
Cl3	0.000	1.670	-1.363
Cl4	1.446	-0.835	-1.363
Cl5	-1.446	-0.835	-1.363

	C1	I2	Cl3	Cl4	Cl5
C1		2.1650	1.7731	1.7731	1.7731
I2	2.1650		3.2269	3.2269	3.2269
Cl3	1.7731	3.2269		2.8922	2.8922
Cl4	1.7731	3.2269	2.8922		2.8922
Cl5	1.7731	3.2269	2.8922	2.8922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.652	I2	C1	Cl4	109.652
I2	C1	Cl5	109.652	Cl3	C1	Cl4	109.290
Cl3	C1	Cl5	109.290	Cl4	C1	Cl5	109.290

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: wB97X-D/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	-0.121
2	I	0.141
3	Cl	-0.007
4	Cl	-0.007
5	Cl	-0.007

	x	y	z	Total
	0.000	0.000	0.569	0.569
CHELPG
AIM
ESP

	x	y	z
x	10.520	0.000	0.000
y	0.000	10.520	0.001
z	0.000	0.001	13.150

<r²>	332.292
(<r²>)^1/2	18.229

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: wB97X-D/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)