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	hartrees
Energy at 0K	-8298.375155
Energy at 298.15K
HF Energy	-8297.714332
Nuclear repulsion energy	757.699954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	711	683	104.89
2	A₁	397	382	0.00
3	A₁	211	203	0.39
4	E	729	700	92.39
4	E	729	700	92.39
5	E	286	275	0.00
5	E	286	275	0.00
6	E	174	167	0.03
6	E	174	167	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.785
I2	0.000	0.000	1.426
Cl3	0.000	1.694	-1.390
Cl4	1.467	-0.847	-1.390
Cl5	-1.467	-0.847	-1.390

	C1	I2	Cl3	Cl4	Cl5
C1		2.2113	1.7988	1.7988	1.7988
I2	2.2113		3.2867	3.2867	3.2867
Cl3	1.7988	3.2867		2.9339	2.9339
Cl4	1.7988	3.2867	2.9339		2.9339
Cl5	1.7988	3.2867	2.9339	2.9339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.663	I2	C1	Cl4	109.663
I2	C1	Cl5	109.663	Cl3	C1	Cl4	109.279
Cl3	C1	Cl5	109.279	Cl4	C1	Cl5	109.279

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)