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	hartrees
Energy at 0K	-1716.027464
Energy at 298.15K
HF Energy	-1715.451538
Nuclear repulsion energy	495.592097

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	692	692	143.53	22.70	0.53	0.69
2	A₁	410	410	0.23	14.84	0.00	0.00
3	A₁	207	207	0.01	8.45	0.35	0.52
4	E	754	754	123.71	2.98	0.75	0.86
4	E	754	754	123.72	2.98	0.75	0.86
5	E	286	286	0.21	3.49	0.75	0.86
5	E	286	286	0.21	3.49	0.75	0.86
6	E	172	172	0.04	2.89	0.75	0.86
6	E	172	172	0.04	2.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.772
I2	0.000	0.000	1.399
Cl3	0.000	1.670	-1.363
Cl4	1.447	-0.835	-1.363
Cl5	-1.447	-0.835	-1.363

	C1	I2	Cl3	Cl4	Cl5
C1		2.1709	1.7717	1.7717	1.7717
I2	2.1709		3.2275	3.2275	3.2275
Cl3	1.7717	3.2275		2.8930	2.8930
Cl4	1.7717	3.2275	2.8930		2.8931
Cl5	1.7717	3.2275	2.8930	2.8931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.480	I2	C1	Cl4	109.480
I2	C1	Cl5	109.480	Cl3	C1	Cl4	109.462
Cl3	C1	Cl5	109.462	Cl4	C1	Cl5	109.462

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B2PLYP=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)