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	hartrees
Energy at 0K	-88.563464
Energy at 298.15K	-88.562703
HF Energy	-88.153431
Nuclear repulsion energy	98.181498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1001	967	456.54
2	A₁	639	618	23.47
3	A₁	280	271	1.80
4	E	1033	998	258.23
4	E	1033	998	258.23
5	E	464	449	3.32
5	E	464	449	3.32
6	E	253	244	0.18
6	E	253	244	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.166
I2	0.000	0.000	0.998
F3	0.000	1.316	-1.699
F4	1.140	-0.658	-1.699
F5	-1.140	-0.658	-1.699

	C1	I2	F3	F4	F5
C1		2.1633	1.4204	1.4204	1.4204
I2	2.1633		3.0008	3.0008	3.0008
F3	1.4204	3.0008		2.2802	2.2802
F4	1.4204	3.0008	2.2802		2.2802
F5	1.4204	3.0008	2.2802	2.2802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	112.051	I2	C1	F4	112.051
I2	C1	F5	112.051	F3	C1	F4	106.773
F3	C1	F5	106.773	F4	C1	F5	106.773

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: MP2/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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All results from a given calculation for CF3I (trifluoroiodomethane)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)