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	hartrees
Energy at 0K	-1221.458942
Energy at 298.15K
HF Energy	-1221.458942
Nuclear repulsion energy	707.426774

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	186	186	0.00	18.77	0.00	0.00
2	E	82	82	0.00	2.59	0.75	0.86
2	E	82	82	0.00	2.59	0.75	0.86
3	T₂	581	581	48.17	10.95	0.75	0.86
3	T₂	581	581	48.17	10.95	0.75	0.86
3	T₂	581	581	48.17	10.95	0.75	0.86
4	T₂	122	122	0.09	3.61	0.75	0.86
4	T₂	122	122	0.09	3.61	0.75	0.86
4	T₂	122	122	0.09	3.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
I2	1.251	1.251	1.251
I3	-1.251	-1.251	1.251
I4	-1.251	1.251	-1.251
I5	1.251	-1.251	-1.251

	C1	I2	I3	I4	I5
C1		2.1666	2.1666	2.1666	2.1666
I2	2.1666		3.5380	3.5380	3.5380
I3	2.1666	3.5380		3.5380	3.5380
I4	2.1666	3.5380	3.5380		3.5380
I5	2.1666	3.5380	3.5380	3.5380

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: B3PW91/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	-0.545
2	I	0.136
3	I	0.136
4	I	0.136
5	I	0.136

<r²>	538.263
(<r²>)^1/2	23.201

All results from a given calculation for CI4 (tetraiodomethane)

using model chemistry: B3PW91/cc-pVTZ-PP

States and conformations

All results from a given calculation for CI₄ (tetraiodomethane)