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	hartrees
Energy at 0K	-2908.682875
Energy at 298.15K
HF Energy	-2908.682875
Nuclear repulsion energy	367.614497

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	1107	1053	513.55	1.64	0.75	0.86
2	A₁	765	728	59.24	4.82	0.01	0.02
3	A₁	345	328	0.64	5.89	0.27	0.43
4	E	1286	1223	266.05	0.54	0.75	0.86
4	E	1286	1223	266.09	0.54	0.75	0.86
5	E	546	519	2.02	0.99	0.75	0.86
5	E	546	519	2.02	0.99	0.75	0.86
6	E	303	288	0.03	1.08	0.75	0.86
6	E	303	288	0.03	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.818
Br2	0.000	0.000	1.118
F3	0.000	1.245	-1.268
F4	1.078	-0.623	-1.268
F5	-1.078	-0.623	-1.268

	C1	Br2	F3	F4	F5
C1		1.9357	1.3239	1.3239	1.3239
Br2	1.9357		2.6912	2.6912	2.6912
F3	1.3239	2.6912		2.1564	2.1564
F4	1.3239	2.6912	2.1564		2.1564
F5	1.3239	2.6912	2.1564	2.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.879	Br2	C1	F4	109.879
Br2	C1	F5	109.879	F3	C1	F4	109.061
F3	C1	F5	109.061	F4	C1	F5	109.060

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HSEh1PBE/6-31G*

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	0.760
2	Br	-0.092
3	F	-0.223
4	F	-0.223
5	F	-0.223

	x	y	z	Total
	0.000	0.000	0.114	0.114
CHELPG
AIM
ESP

<r²>	156.485
(<r²>)^1/2	12.509

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)