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	hartrees
Energy at 0K	-27451.118756
Energy at 298.15K
HF Energy	-27451.118756
Nuclear repulsion energy	2782.993530

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	204	179	0.00	15.80	0.00	0.00
2	E	92	81	0.00	3.51	0.75	0.86
2	E	92	81	0.00	3.51	0.75	0.86
3	T₂	670	589	117.05	11.80	0.75	0.86
3	T₂	670	589	117.05	11.80	0.75	0.86
3	T₂	670	589	117.05	11.80	0.75	0.86
4	T₂	138	122	0.17	5.07	0.75	0.86
4	T₂	138	122	0.17	5.07	0.75	0.86
4	T₂	138	122	0.17	5.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
I2	1.273	1.273	1.273
I3	-1.273	-1.273	1.273
I4	-1.273	1.273	-1.273
I5	1.273	-1.273	-1.273

	C1	I2	I3	I4	I5
C1		2.2044	2.2044	2.2044	2.2044
I2	2.2044		3.5997	3.5997	3.5997
I3	2.2044	3.5997		3.5997	3.5997
I4	2.2044	3.5997	3.5997		3.5997
I5	2.2044	3.5997	3.5997	3.5997

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: mPW1PW91/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	-0.270
2	I	0.067
3	I	0.067
4	I	0.067
5	I	0.067

<r²>	1100.017
(<r²>)^1/2	33.167

All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CI₄ (tetraiodomethane)