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	hartrees
Energy at 0K	-8297.714984
Energy at 298.15K
HF Energy	-8297.714984
Nuclear repulsion energy	765.369195

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	793	715	88.56	40.17	0.64	0.78
2	A₁	427	385	0.16	21.36	0.00	0.00
3	A₁	226	204	1.07	9.45	0.37	0.54
4	E	801	723	95.34	16.12	0.75	0.86
4	E	801	723	95.34	16.12	0.75	0.86
5	E	307	277	0.00	4.88	0.75	0.86
5	E	307	277	0.00	4.88	0.75	0.86
6	E	187	169	0.05	3.34	0.75	0.86
6	E	187	169	0.05	3.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.771
I2	0.000	0.000	1.412
Cl3	0.000	1.677	-1.377
Cl4	1.452	-0.838	-1.377
Cl5	-1.452	-0.838	-1.377

	C1	I2	Cl3	Cl4	Cl5
C1		2.1837	1.7828	1.7828	1.7828
I2	2.1837		3.2545	3.2545	3.2545
Cl3	1.7828	3.2545		2.9043	2.9043
Cl4	1.7828	3.2545	2.9043		2.9043
Cl5	1.7828	3.2545	2.9043	2.9043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.856	I2	C1	Cl4	109.856
I2	C1	Cl5	109.856	Cl3	C1	Cl4	109.084
Cl3	C1	Cl5	109.084	Cl4	C1	Cl5	109.084

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: HF/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
	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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Number	Element	Mulliken
1	C	-0.526
2	I	0.245
3	Cl	0.094
4	Cl	0.094
5	Cl	0.094

	x	y	z	Total
	0.000	0.000	1.126	1.126
CHELPG
AIM
ESP

<r²>	394.368
(<r²>)^1/2	19.859

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)