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	hartrees
Energy at 0K	-27600.106028
Energy at 298.15K
HF Energy	-27600.106028
Nuclear repulsion energy	2734.548659

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	173	167	0.00	25.74	0.00	0.00
2	E	83	80	0.00	5.15	0.75	0.86
2	E	83	80	0.00	5.15	0.75	0.86
3	T₂	548	529	78.27	21.98	0.75	0.86
3	T₂	548	529	78.27	21.98	0.75	0.86
3	T₂	548	529	78.27	21.98	0.75	0.86
4	T₂	125	121	0.11	8.06	0.75	0.86
4	T₂	125	121	0.11	8.06	0.75	0.86
4	T₂	125	121	0.11	8.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
I2	1.295	1.295	1.295
I3	-1.295	-1.295	1.295
I4	-1.295	1.295	-1.295
I5	1.295	-1.295	-1.295

	C1	I2	I3	I4	I5
C1		2.2434	2.2434	2.2434	2.2434
I2	2.2434		3.6635	3.6635	3.6635
I3	2.2434	3.6635		3.6635	3.6635
I4	2.2434	3.6635	3.6635		3.6635
I5	2.2434	3.6635	3.6635	3.6635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	109.471	I2	C1	I4	109.471
I2	C1	I5	109.471	I3	C1	I4	109.471
I3	C1	I5	109.471	I4	C1	I5	109.471

All results from a given calculation for CI₄ (tetraiodomethane)

using model chemistry: B3LYPultrafine/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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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	-0.989
2	I	0.247
3	I	0.247
4	I	0.247
5	I	0.247

<r²>	1140.064
(<r²>)^1/2	33.765

All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CI₄ (tetraiodomethane)