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	hartrees
Energy at 0K	-2911.174203
Energy at 298.15K
HF Energy	-2910.891259
Nuclear repulsion energy	366.315626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1085	1085	566.52	2.68	0.72	0.84
2	A₁	762	762	47.65	4.79	0.01	0.01
3	A₁	346	346	0.49	6.67	0.30	0.46
4	E	1229	1229	310.06	0.35	0.75	0.86
4	E	1229	1229	310.07	0.35	0.75	0.86
5	E	551	551	1.87	1.44	0.75	0.86
5	E	551	551	1.87	1.44	0.75	0.86
6	E	306	306	0.05	1.59	0.75	0.86
6	E	306	306	0.05	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.817
Br2	0.000	0.000	1.124
F3	0.000	1.246	-1.275
F4	1.079	-0.623	-1.275
F5	-1.079	-0.623	-1.275

	C1	Br2	F3	F4	F5
C1		1.9414	1.3279	1.3279	1.3279
Br2	1.9414		2.7037	2.7037	2.7037
F3	1.3279	2.7037		2.1589	2.1589
F4	1.3279	2.7037	2.1589		2.1589
F5	1.3279	2.7037	2.1589	2.1589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.170	Br2	C1	F4	110.170
Br2	C1	F5	110.170	F3	C1	F4	108.764
F3	C1	F5	108.764	F4	C1	F5	108.764

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP/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	0.519
2	Br	-0.008
3	F	-0.170
4	F	-0.170
5	F	-0.170

	x	y	z	Total
	0.000	0.000	0.416	0.416
CHELPG
AIM
ESP

<r²>	158.184
(<r²>)^1/2	12.577

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)