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	hartrees
Energy at 0K	-7851.256940
Energy at 298.15K	-7851.265776
HF Energy	-7851.256940
Nuclear repulsion energy	994.388962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1116	1098	186.75
2	A₁	401	394	0.82
3	A₁	217	214	0.40
4	E	712	700	263.65
4	E	712	700	263.69
5	E	305	300	0.82
5	E	305	300	0.82
6	E	146	143	0.08
6	E	146	143	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.431
F2	0.000	0.000	1.755
Br3	0.000	1.834	-0.175
Br4	1.588	-0.917	-0.175
Br5	-1.588	-0.917	-0.175

	C1	F2	Br3	Br4	Br5
C1		1.3240	1.9313	1.9313	1.9313
F2	1.3240		2.6625	2.6625	2.6625
Br3	1.9313	2.6625		3.1758	3.1758
Br4	1.9313	2.6625	3.1758		3.1758
Br5	1.9313	2.6625	3.1758	3.1758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	108.305	F2	C1	Br4	108.305
F2	C1	Br5	108.305	Br3	C1	Br4	110.612
Br3	C1	Br5	110.612	Br4	C1	Br5	110.612

All results from a given calculation for CFBr₃ (fluorotribromomethane)

using model chemistry: LSDA/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	-0.236
2	F	-0.091
3	Br	0.109
4	Br	0.109
5	Br	0.109

	x	y	z	Total
	0.000	0.000	-0.441	0.441
CHELPG
AIM
ESP

<r²>	425.074
(<r²>)^1/2	20.617

All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CFBr₃ (fluorotribromomethane)