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	hartrees
Energy at 0K	-2911.796190
Energy at 298.15K
HF Energy	-2911.796190
Nuclear repulsion energy	364.447431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1066	1034	537.93
2	A₁	748	725	54.69
3	A₁	332	322	1.24
4	E	1233	1196	301.06
4	E	1233	1196	301.06
5	E	541	525	1.64
5	E	541	525	1.64
6	E	297	288	0.04
6	E	297	288	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.826
Br2	0.000	0.000	1.131
F3	0.000	1.251	-1.283
F4	1.083	-0.625	-1.283
F5	-1.083	-0.625	-1.283

	C1	Br2	F3	F4	F5
C1		1.9571	1.3317	1.3317	1.3317
Br2	1.9571		2.7186	2.7186	2.7186
F3	1.3317	2.7186		2.1668	2.1668
F4	1.3317	2.7186	2.1668		2.1668
F5	1.3317	2.7186	2.1668	2.1668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.051	Br2	C1	F4	110.051
Br2	C1	F5	110.051	F3	C1	F4	108.886
F3	C1	F5	108.886	F4	C1	F5	108.886

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.406
2	Br	-0.037
3	F	-0.123
4	F	-0.123
5	F	-0.123

	x	y	z	Total
	0.000	0.000	0.256	0.256
CHELPG
AIM
ESP

<r²>	159.245
(<r²>)^1/2	12.619

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)