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	hartrees
Energy at 0K	-8260.033731
Energy at 298.15K
HF Energy	-8260.033731
Nuclear repulsion energy	739.340255

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	731	731	215.04	5.45	0.08	0.14
2	A₁	382	382	1.03	16.12	0.00	0.01
3	A₁	205	205	0.46	7.75	0.50	0.67
4	E	760	760	188.53	3.73	0.75	0.86
4	E	760	760	188.55	3.73	0.75	0.86
5	E	265	265	0.58	5.97	0.75	0.86
5	E	265	265	0.58	5.97	0.75	0.86
6	E	165	165	0.02	4.63	0.75	0.86
6	E	165	165	0.02	4.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.740
I2	0.000	0.000	1.452
Cl3	0.000	1.751	-1.422
Cl4	1.516	-0.875	-1.422
Cl5	-1.516	-0.875	-1.422

	C1	I2	Cl3	Cl4	Cl5
C1		2.1921	1.8787	1.8787	1.8787
I2	2.1921		3.3650	3.3650	3.3650
Cl3	1.8787	3.3650		3.0322	3.0322
Cl4	1.8787	3.3650	3.0322		3.0322
Cl5	1.8787	3.3650	3.0322	3.0322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.275	I2	C1	Cl4	111.275
I2	C1	Cl5	111.275	Cl3	C1	Cl4	107.609
Cl3	C1	Cl5	107.609	Cl4	C1	Cl5	107.609

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B97D3/STO-3G

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	0.034
2	I	0.183
3	Cl	-0.073
4	Cl	-0.073
5	Cl	-0.073

	x	y	z	Total
	0.000	0.000	1.684	1.684
CHELPG
AIM
ESP

<r²>	416.890
(<r²>)^1/2	20.418

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)