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	hartrees
Energy at 0K	-1714.631748
Energy at 298.15K
HF Energy	-1714.631748
Nuclear repulsion energy	497.906462

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	705	150.70	21.51	0.49	0.66
2	A₁	416	416	0.32	15.82	0.00	0.00
3	A₁	207	207	0.00	8.47	0.33	0.49
4	E	770	770	133.09	1.98	0.75	0.86
4	E	770	770	133.04	1.99	0.75	0.86
5	E	284	284	0.11	3.72	0.75	0.86
5	E	284	284	0.11	3.73	0.75	0.86
6	E	168	168	0.03	3.01	0.75	0.86
6	E	168	168	0.03	3.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.772
I2	0.000	0.000	1.394
Cl3	0.000	1.662	-1.357
Cl4	1.439	-0.831	-1.357
Cl5	-1.439	-0.831	-1.357

	C1	I2	Cl3	Cl4	Cl5
C1		2.1652	1.7619	1.7619	1.7619
I2	2.1652		3.2139	3.2139	3.2139
Cl3	1.7619	3.2139		2.8781	2.8781
Cl4	1.7619	3.2139	2.8781		2.8781
Cl5	1.7619	3.2139	2.8781	2.8781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.417	I2	C1	Cl4	109.417
I2	C1	Cl5	109.417	Cl3	C1	Cl4	109.525
Cl3	C1	Cl5	109.525	Cl4	C1	Cl5	109.525

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B1B95/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	-0.124
2	I	0.125
3	Cl	-0.000
4	Cl	-0.000
5	Cl	-0.000

	x	y	z	Total
	0.000	0.000	0.429	0.429
CHELPG
AIM
ESP

	x	y	z
x	10.540	0.000	0.000
y	0.000	10.541	-0.001
z	0.000	-0.001	13.304

<r²>	329.636
(<r²>)^1/2	18.156

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B1B95/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)