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	hartrees
Energy at 0K	-1427.603307
Energy at 298.15K
HF Energy	-1427.313821
Nuclear repulsion energy	302.898285

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	679	655	132.86	2.23	0.17	0.29
2	A₁	359	347	0.23	15.36	0.03	0.06
3	A₁	203	196	0.27	9.10	0.52	0.68
4	E	686	662	97.32	2.77	0.75	0.86
4	E	686	662	97.32	2.77	0.75	0.86
5	E	268	259	0.00	9.67	0.75	0.86
5	E	268	259	0.00	9.67	0.75	0.86
6	E	171	165	0.07	7.37	0.75	0.86
6	E	171	165	0.07	7.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.750
I2	0.000	0.000	1.446
Cl3	0.000	1.760	-1.415
Cl4	1.525	-0.880	-1.415
Cl5	-1.525	-0.880	-1.415

	C1	I2	Cl3	Cl4	Cl5
C1		2.1961	1.8816	1.8816	1.8816
I2	2.1961		3.3589	3.3589	3.3589
Cl3	1.8816	3.3589		3.0490	3.0490
Cl4	1.8816	3.3589	3.0490		3.0490
Cl5	1.8816	3.3589	3.0490	3.0490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	110.681	I2	C1	Cl4	110.681
I2	C1	Cl5	110.681	Cl3	C1	Cl4	108.235
Cl3	C1	Cl5	108.235	Cl4	C1	Cl5	108.235

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: MP2/SDD

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 CCl3I (trichloroiodomethane)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)