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	hartrees
Energy at 0K	-2911.147398
Energy at 298.15K
HF Energy	-2910.857945
Nuclear repulsion energy	365.051992

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	1061	1061	499.26	3.64	0.43	0.60
2	A₁	738	738	35.87	9.72	0.01	0.02
3	A₁	348	348	0.04	6.90	0.22	0.35
4	E	1175	1175	261.11	1.73	0.75	0.86
4	E	1175	1175	261.11	1.73	0.75	0.86
5	E	530	530	0.94	0.75	0.75	0.86
5	E	530	530	0.94	0.75	0.75	0.86
6	E	300	300	0.00	0.79	0.75	0.86
6	E	300	300	0.00	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.810
Br2	0.000	0.000	1.124
F3	0.000	1.256	-1.277
F4	1.088	-0.628	-1.277
F5	-1.088	-0.628	-1.277

	C1	Br2	F3	F4	F5
C1		1.9344	1.3400	1.3400	1.3400
Br2	1.9344		2.7101	2.7101	2.7101
F3	1.3400	2.7101		2.1754	2.1754
F4	1.3400	2.7101	2.1754		2.1754
F5	1.3400	2.7101	2.1754	2.1754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.402	Br2	C1	F4	110.402
Br2	C1	F5	110.402	F3	C1	F4	108.525
F3	C1	F5	108.525	F4	C1	F5	108.525

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.798
2	Br	0.281
3	F	-0.360
4	F	-0.360
5	F	-0.360

	x	y	z	Total
	0.000	0.000	0.622	0.622
CHELPG
AIM
ESP

<r²>	159.277
(<r²>)^1/2	12.621

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)