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	hartrees
Energy at 0K	-8297.588797
Energy at 298.15K
HF Energy	-8297.321819
Nuclear repulsion energy	741.109123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	733	690	92.66
2	A₁	366	345	0.13
3	A₁	207	195	1.88
4	E	707	666	103.11
4	E	707	666	103.11
5	E	270	254	0.06
5	E	270	254	0.06
6	E	169	159	0.01
6	E	169	159	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.733
I2	0.000	0.000	1.448
Cl3	0.000	1.748	-1.418
Cl4	1.514	-0.874	-1.418
Cl5	-1.514	-0.874	-1.418

	C1	I2	Cl3	Cl4	Cl5
C1		2.1804	1.8774	1.8774	1.8774
I2	2.1804		3.3566	3.3566	3.3566
Cl3	1.8774	3.3566		3.0274	3.0274
Cl4	1.8774	3.3566	3.0274		3.0274
Cl5	1.8774	3.3566	3.0274	3.0274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.410	I2	C1	Cl4	111.410
I2	C1	Cl5	111.410	Cl3	C1	Cl4	107.465
Cl3	C1	Cl5	107.465	Cl4	C1	Cl5	107.465

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: CISD/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: CISD/3-21G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)