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	hartrees
Energy at 0K	-8175.060617
Energy at 298.15K	-8175.069225
HF Energy	-8175.060617
Nuclear repulsion energy	1101.908787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	752	681	112.48
2	A₁	328	297	0.25
3	A₁	223	202	0.01
4	E	777	703	79.07
4	E	777	703	79.07
5	E	225	203	0.51
5	E	225	203	0.51
6	E	150	136	0.01
6	E	150	136	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.259
Cl2	0.000	0.000	2.123
Br3	0.000	1.872	-0.359
Br4	1.621	-0.936	-0.359
Br5	-1.621	-0.936	-0.359

	C1	Cl2	Br3	Br4	Br5
C1		1.8643	1.9708	1.9708	1.9708
Cl2	1.8643		3.1085	3.1085	3.1085
Br3	1.9708	3.1085		3.2416	3.2416
Br4	1.9708	3.1085	3.2416		3.2416
Br5	1.9708	3.1085	3.2416	3.2416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Br3	108.264	Cl2	C1	Br4	108.264
Cl2	C1	Br5	108.264	Br3	C1	Br4	110.651
Br3	C1	Br5	110.651	Br4	C1	Br5	110.651

All results from a given calculation for CBr₃Cl (tribromochloromethane)

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	-0.919
2	Cl	0.126
3	Br	0.264
4	Br	0.264
5	Br	0.264

	x	y	z	Total
	0.000	0.000	-1.063	1.063
CHELPG
AIM
ESP

<r²>	504.002
(<r²>)^1/2	22.450

All results from a given calculation for CBr3Cl (tribromochloromethane)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CBr₃Cl (tribromochloromethane)