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	hartrees
Energy at 0K	-8301.597296
Energy at 298.15K
HF Energy	-8301.375128
Nuclear repulsion energy	758.513501

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	691	691	141.29	15.63	0.58	0.74
2	A₁	396	396	0.01	17.22	0.01	0.02
3	A₁	209	209	0.13	9.12	0.38	0.55
4	E	696	696	125.74	3.71	0.75	0.86
4	E	696	696	125.73	3.71	0.75	0.86
5	E	284	284	0.09	5.35	0.75	0.86
5	E	284	284	0.09	5.35	0.75	0.86
6	E	171	171	0.03	3.78	0.75	0.86
6	E	171	171	0.03	3.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.781
I2	0.000	0.000	1.423
Cl3	0.000	1.694	-1.387
Cl4	1.467	-0.847	-1.387
Cl5	-1.467	-0.847	-1.387

	C1	I2	Cl3	Cl4	Cl5
C1		2.2048	1.7992	1.7992	1.7992
I2	2.2048		3.2819	3.2819	3.2819
Cl3	1.7992	3.2819		2.9343	2.9343
Cl4	1.7992	3.2819	2.9343		2.9343
Cl5	1.7992	3.2819	2.9343	2.9343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.683	I2	C1	Cl4	109.683
I2	C1	Cl5	109.683	Cl3	C1	Cl4	109.258
Cl3	C1	Cl5	109.258	Cl4	C1	Cl5	109.258

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)