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	hartrees
Energy at 0K	-8256.233054
Energy at 298.15K
HF Energy	-8256.233054
Nuclear repulsion energy	750.531446

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	837	837	158.62	4.84	0.38	0.55
2	A₁	416	416	1.16	13.27	0.00	0.00
3	A₁	221	221	1.61	6.14	0.52	0.68
4	E	869	869	150.73	4.78	0.75	0.86
4	E	869	869	150.81	4.82	0.75	0.86
5	E	281	281	1.61	4.65	0.75	0.86
5	E	281	281	1.61	4.65	0.75	0.86
6	E	175	175	0.04	3.91	0.75	0.86
6	E	175	175	0.04	3.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.728
I2	0.000	0.000	1.429
Cl3	0.000	1.726	-1.400
Cl4	1.495	-0.863	-1.400
Cl5	-1.495	-0.863	-1.400

	C1	I2	Cl3	Cl4	Cl5
C1		2.1569	1.8523	1.8523	1.8523
I2	2.1569		3.3138	3.3138	3.3138
Cl3	1.8523	3.3138		2.9897	2.9897
Cl4	1.8523	3.3138	2.9897		2.9897
Cl5	1.8523	3.3138	2.9897	2.9897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.269	I2	C1	Cl4	111.269
I2	C1	Cl5	111.269	Cl3	C1	Cl4	107.616
Cl3	C1	Cl5	107.616	Cl4	C1	Cl5	107.616

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: wB97X-D/STO-3G

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	0.004
2	I	0.186
3	Cl	-0.063
4	Cl	-0.063
5	Cl	-0.063

	x	y	z	Total
	0.000	0.000	1.490	1.490
CHELPG
AIM
ESP

	x	y	z
x	3.861	0.000	0.000
y	0.000	3.857	0.002
z	0.000	0.002	6.037

<r²>	405.950
(<r²>)^1/2	20.148

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)