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	hartrees
Energy at 0K	-3990.547606
Energy at 298.15K	-3990.550758
HF Energy	-3990.547606
Nuclear repulsion energy	616.571507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	715	690	149.33
2	A₁	417	403	0.06
3	A₁	248	240	0.09
4	E	740	714	152.72
4	E	740	714	152.69
5	E	293	283	0.22
5	E	293	283	0.22
6	E	189	183	0.01
6	E	189	183	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.403
Br2	0.000	0.000	1.529
Cl3	0.000	1.682	-1.002
Cl4	1.456	-0.841	-1.002
Cl5	-1.456	-0.841	-1.002

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9327	1.7849	1.7849	1.7849
Br2	1.9327		3.0389	3.0389	3.0389
Cl3	1.7849	3.0389		2.9125	2.9125
Cl4	1.7849	3.0389	2.9125		2.9125
Cl5	1.7849	3.0389	2.9125	2.9125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.597	Br2	C1	Cl4	109.597
Br2	C1	Cl5	109.597	Cl3	C1	Cl4	109.345
Cl3	C1	Cl5	109.345	Cl4	C1	Cl5	109.345

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.015
2	Br	0.117
3	Cl	-0.034
4	Cl	-0.034
5	Cl	-0.034

	x	y	z	Total
	0.000	0.000	0.244	0.244
CHELPG
AIM
ESP

<r²>	315.623
(<r²>)^1/2	17.766

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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