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	hartrees
Energy at 0K	-3992.898177
Energy at 298.15K	-3992.901306
HF Energy	-3992.898177
Nuclear repulsion energy	611.250497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	680	657	185.59
2	A₁	414	400	0.11
3	A₁	243	234	1.16
4	E	729	704	193.41
4	E	729	704	193.41
5	E	297	287	0.65
5	E	297	287	0.65
6	E	192	185	0.00
6	E	192	185	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.423
Br2	0.000	0.000	1.552
Cl3	0.000	1.688	-1.015
Cl4	1.462	-0.844	-1.015
Cl5	-1.462	-0.844	-1.015

	C1	Br2	Cl3	Cl4	Cl5
C1		1.9749	1.7885	1.7885	1.7885
Br2	1.9749		3.0718	3.0718	3.0718
Cl3	1.7885	3.0718		2.9233	2.9233
Cl4	1.7885	3.0718	2.9233		2.9233
Cl5	1.7885	3.0718	2.9233	2.9233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	109.319	Br2	C1	Cl4	109.319
Br2	C1	Cl5	109.319	Cl3	C1	Cl4	109.623
Cl3	C1	Cl5	109.623	Cl4	C1	Cl5	109.623

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

using model chemistry: B3LYP/6-311G*

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	-0.408
2	Br	0.127
3	Cl	0.094
4	Cl	0.094
5	Cl	0.094

	x	y	z	Total
	0.000	0.000	0.232	0.232
CHELPG
AIM
ESP

<r²>	321.576
(<r²>)^1/2	17.933

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

using model chemistry: B3LYP/6-311G*

States and conformations

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