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	hartrees
Energy at 0K	-2911.412178
Energy at 298.15K
HF Energy	-2910.992584
Nuclear repulsion energy	367.016427

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	1083	1083	518.55	3.18	0.58	0.73
2	A₁	762	762	42.97	6.57	0.01	0.02
3	A₁	350	350	0.26	6.56	0.27	0.42
4	E	1209	1209	272.37	0.85	0.75	0.86
4	E	1209	1209	272.35	0.85	0.75	0.86
5	E	549	549	1.15	0.88	0.75	0.86
5	E	549	549	1.15	0.88	0.75	0.86
6	E	304	304	0.00	0.97	0.75	0.86
6	E	304	304	0.00	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.813
Br2	0.000	0.000	1.121
F3	0.000	1.245	-1.273
F4	1.078	-0.622	-1.273
F5	-1.078	-0.622	-1.273

	C1	Br2	F3	F4	F5
C1		1.9342	1.3271	1.3271	1.3271
Br2	1.9342		2.6982	2.6982	2.6982
F3	1.3271	2.6982		2.1563	2.1563
F4	1.3271	2.6982	2.1563		2.1563
F5	1.3271	2.6982	2.1563	2.1563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.264	Br2	C1	F4	110.264
Br2	C1	F5	110.264	F3	C1	F4	108.667
F3	C1	F5	108.667	F4	C1	F5	108.667

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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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HF vs MP2 Bad vib. Calc. vs exp. 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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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All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)