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	hartrees
Energy at 0K	-96.040221
Energy at 298.15K	-96.043181
HF Energy	-96.040221
Nuclear repulsion energy	97.494771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	664	639	206.30
2	A₁	379	364	0.16
3	A₁	235	226	0.05
4	E	691	664	188.58
4	E	690	664	188.56
5	E	280	269	0.06
5	E	280	269	0.06
6	E	183	176	0.03
6	E	183	176	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.415
Br2	0.000	0.000	1.594
Cl3	0.000	1.740	-1.045
Cl4	1.507	-0.870	-1.045
Cl5	-1.507	-0.870	-1.045

	C1	Br2	Cl3	Cl4	Cl5
C1		2.0092	1.8510	1.8510	1.8510
Br2	2.0092		3.1615	3.1615	3.1615
Cl3	1.8510	3.1615		3.0144	3.0144
Cl4	1.8510	3.1615	3.0144		3.0144
Cl5	1.8510	3.1615	3.0144	3.0144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.906	Br2	C1	Cl4	109.906
Br2	C1	Cl5	109.906	Cl3	C1	Cl4	109.033
Cl3	C1	Cl5	109.033	Cl4	C1	Cl5	109.033

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)

using model chemistry: B3LYP/LANL2DZ

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	-0.454
2	Br	0.158
3	Cl	0.099
4	Cl	0.099
5	Cl	0.099

	x	y	z	Total
	0.000	0.000	0.546	0.546
CHELPG
AIM
ESP

<r²>	140.526
(<r²>)^1/2	11.854

All results from a given calculation for CBrCl3 (Methane, bromotrichloro-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CBrCl₃ (Methane, bromotrichloro-)