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	hartrees
Energy at 0K	-8303.716773
Energy at 298.15K
HF Energy	-8303.716773
Nuclear repulsion energy	766.231238

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	674	146.94	14.73	0.57	0.72
2	A₁	407	389	0.02	16.91	0.01	0.01
3	A₁	212	202	0.23	8.48	0.39	0.56
4	E	709	678	137.58	3.00	0.75	0.86
4	E	709	678	137.51	3.01	0.75	0.86
5	E	285	273	0.04	5.17	0.75	0.86
5	E	285	273	0.04	5.17	0.75	0.86
6	E	169	162	0.02	3.75	0.75	0.86
6	E	169	162	0.02	3.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.773
I2	0.000	0.000	1.406
Cl3	0.000	1.681	-1.371
Cl4	1.456	-0.840	-1.371
Cl5	-1.456	-0.840	-1.371

	C1	I2	Cl3	Cl4	Cl5
C1		2.1789	1.7841	1.7841	1.7841
I2	2.1789		3.2460	3.2460	3.2460
Cl3	1.7841	3.2460		2.9114	2.9114
Cl4	1.7841	3.2460	2.9114		2.9114
Cl5	1.7841	3.2460	2.9114	2.9114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.582	I2	C1	Cl4	109.582
I2	C1	Cl5	109.582	Cl3	C1	Cl4	109.360
Cl3	C1	Cl5	109.360	Cl4	C1	Cl5	109.360

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B1B95/3-21G

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	-0.564
2	I	0.214
3	Cl	0.117
4	Cl	0.117
5	Cl	0.117

	x	y	z	Total
	0.000	0.000	0.862	0.862
CHELPG
AIM
ESP

	x	y	z
x	8.921	0.000	0.000
y	0.000	8.922	-0.000
z	0.000	-0.000	11.388

<r²>	392.320
(<r²>)^1/2	19.807

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)