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	hartrees
Energy at 0K	-2911.946745
Energy at 298.15K
HF Energy	-2911.946745
Nuclear repulsion energy	364.503115

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	1060	1021	560.35	3.53	0.74	0.85
2	A₁	755	727	48.89	5.20	0.01	0.03
3	A₁	335	323	0.92	7.29	0.34	0.51
4	E	1189	1145	311.61	0.54	0.75	0.86
4	E	1189	1145	311.61	0.54	0.75	0.86
5	E	546	526	1.22	1.25	0.75	0.86
5	E	546	526	1.22	1.25	0.75	0.86
6	E	300	289	0.01	1.45	0.75	0.86
6	E	300	289	0.01	1.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.825
Br2	0.000	0.000	1.132
F3	0.000	1.249	-1.284
F4	1.082	-0.625	-1.284
F5	-1.082	-0.625	-1.284

	C1	Br2	F3	F4	F5
C1		1.9570	1.3308	1.3308	1.3308
Br2	1.9570		2.7196	2.7196	2.7196
F3	1.3308	2.7196		2.1638	2.1638
F4	1.3308	2.7196	2.1638		2.1638
F5	1.3308	2.7196	2.1638	2.1638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.164	Br2	C1	F4	110.164
Br2	C1	F5	110.164	F3	C1	F4	108.770
F3	C1	F5	108.770	F4	C1	F5	108.770

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B3LYPultrafine/TZVP

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	0.406
2	Br	-0.038
3	F	-0.123
4	F	-0.123
5	F	-0.123

	x	y	z	Total
	0.000	0.000	0.580	0.580
CHELPG
AIM
ESP

<r²>	159.914
(<r²>)^1/2	12.646

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)