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	hartrees
Energy at 0K	-1714.592855
Energy at 298.15K
HF Energy	-1714.592855
Nuclear repulsion energy	491.564953

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	665	665	160.72	21.28	0.50	0.66
2	A₁	401	401	0.16	16.62	0.00	0.00
3	A₁	200	200	0.12	10.28	0.31	0.48
4	E	723	723	137.74	2.11	0.75	0.86
4	E	723	723	137.73	2.11	0.75	0.86
5	E	281	281	0.37	4.21	0.75	0.86
5	E	281	281	0.37	4.21	0.75	0.86
6	E	168	168	0.04	3.24	0.75	0.86
6	E	168	168	0.04	3.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.784
I2	0.000	0.000	1.415
Cl3	0.000	1.681	-1.378
Cl4	1.455	-0.840	-1.378
Cl5	-1.455	-0.840	-1.378

	C1	I2	Cl3	Cl4	Cl5
C1		2.1993	1.7823	1.7823	1.7823
I2	2.1993		3.2595	3.2595	3.2595
Cl3	1.7823	3.2595		2.9108	2.9108
Cl4	1.7823	3.2595	2.9108		2.9108
Cl5	1.7823	3.2595	2.9108	2.9108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.452	I2	C1	Cl4	109.452
I2	C1	Cl5	109.452	Cl3	C1	Cl4	109.491
Cl3	C1	Cl5	109.491	Cl4	C1	Cl5	109.491

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

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	-0.076
2	I	0.123
3	Cl	-0.016
4	Cl	-0.016
5	Cl	-0.016

	x	y	z	Total
	0.000	0.000	0.436	0.436
CHELPG
AIM
ESP

<r²>	337.721
(<r²>)^1/2	18.377

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)