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	hartrees
Energy at 0K	-8329.897451
Energy at 298.15K
HF Energy	-8329.897451
Nuclear repulsion energy	771.635050

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	661	650	196.70	14.29	0.52	0.68
2	A₁	415	409	0.68	15.37	0.01	0.01
3	A₁	204	201	0.95	11.16	0.37	0.54
4	E	738	726	189.13	0.40	0.75	0.86
4	E	738	726	189.11	0.40	0.75	0.86
5	E	292	287	0.46	6.32	0.75	0.86
5	E	292	287	0.46	6.32	0.75	0.86
6	E	171	168	0.00	4.86	0.75	0.86
6	E	171	168	0.00	4.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.784
I2	0.000	0.000	1.400
Cl3	0.000	1.664	-1.362
Cl4	1.441	-0.832	-1.362
Cl5	-1.441	-0.832	-1.362

	C1	I2	Cl3	Cl4	Cl5
C1		2.1833	1.7623	1.7623	1.7623
I2	2.1833		3.2250	3.2250	3.2250
Cl3	1.7623	3.2250		2.8829	2.8829
Cl4	1.7623	3.2250	2.8829		2.8829
Cl5	1.7623	3.2250	2.8829	2.8829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.179	I2	C1	Cl4	109.179
I2	C1	Cl5	109.179	Cl3	C1	Cl4	109.762
Cl3	C1	Cl5	109.762	Cl4	C1	Cl5	109.762

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: LSDA/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.622
2	I	0.197
3	Cl	0.142
4	Cl	0.142
5	Cl	0.142

	x	y	z	Total
	0.000	0.000	0.352	0.352
CHELPG
AIM
ESP

<r²>	388.005
(<r²>)^1/2	19.698

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)