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	hartrees
Energy at 0K	-2878.123689
Energy at 298.15K
HF Energy	-2878.077726
Nuclear repulsion energy	352.667687

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	1102	1102	247.63	3.22	0.75	0.86
2	A₁	708	708	55.69	5.01	0.04	0.07
3	A₁	346	346	0.18	6.12	0.37	0.54
4	E	1330	1330	134.70	0.33	0.75	0.86
4	E	1330	1330	134.70	0.33	0.75	0.86
5	E	487	487	6.17	1.40	0.75	0.86
5	E	487	487	6.17	1.40	0.75	0.86
6	E	282	282	0.74	1.90	0.75	0.86
6	E	282	282	0.74	1.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.840
Br2	0.000	0.000	1.162
F3	0.000	1.303	-1.319
F4	1.129	-0.652	-1.319
F5	-1.129	-0.652	-1.319

	C1	Br2	F3	F4	F5
C1		2.0022	1.3883	1.3883	1.3883
Br2	2.0022		2.8024	2.8024	2.8024
F3	1.3883	2.8024		2.2572	2.2572
F4	1.3883	2.8024	2.2572		2.2572
F5	1.3883	2.8024	2.2572	2.2572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.171	Br2	C1	F4	110.171
Br2	C1	F5	110.171	F3	C1	F4	108.762
F3	C1	F5	108.762	F4	C1	F5	108.762

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP/STO-3G

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	0.288
2	Br	-0.045
3	F	-0.081
4	F	-0.081
5	F	-0.081

	x	y	z	Total
	0.000	0.000	-0.782	0.782
CHELPG
AIM
ESP

<r²>	165.668
(<r²>)^1/2	12.871

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)