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	hartrees
Energy at 0K	-2894.631853
Energy at 298.15K
HF Energy	-2894.631853
Nuclear repulsion energy	368.433324

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	1227	1108	547.56	2.45	0.75	0.86
2	A₁	785	708	55.28	5.26	0.02	0.04
3	A₁	383	346	1.95	5.87	0.32	0.48
4	E	1406	1269	245.80	1.51	0.75	0.86
4	E	1406	1269	245.80	1.51	0.75	0.86
5	E	564	509	9.36	1.20	0.75	0.86
5	E	564	509	9.36	1.20	0.75	0.86
6	E	318	287	0.24	1.37	0.75	0.86
6	E	318	287	0.24	1.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.789
Br2	0.000	0.000	1.109
F3	0.000	1.252	-1.262
F4	1.084	-0.626	-1.262
F5	-1.084	-0.626	-1.262

	C1	Br2	F3	F4	F5
C1		1.8977	1.3383	1.3383	1.3383
Br2	1.8977		2.6811	2.6811	2.6811
F3	1.3383	2.6811		2.1683	2.1683
F4	1.3383	2.6811	2.1683		2.1683
F5	1.3383	2.6811	2.1683	2.1683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.706	Br2	C1	F4	110.706
Br2	C1	F5	110.706	F3	C1	F4	108.209
F3	C1	F5	108.209	F4	C1	F5	108.209

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HF/3-21G*

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	1.119
2	Br	-0.002
3	F	-0.372
4	F	-0.372
5	F	-0.372

	x	y	z	Total
	0.000	0.000	1.307	1.307
CHELPG
AIM
ESP

<r²>	156.326
(<r²>)^1/2	12.503

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)