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	hartrees
Energy at 0K	-2911.963158
Energy at 298.15K
HF Energy	-2911.963158
Nuclear repulsion energy	360.218587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	992	989	501.33
2	A₁	715	713	49.14
3	A₁	310	309	2.47
4	E	1119	1116	266.66
4	E	1119	1115	266.65
5	E	518	517	0.55
5	E	518	517	0.55
6	E	283	282	0.01
6	E	283	282	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.838
Br2	0.000	0.000	1.145
F3	0.000	1.265	-1.298
F4	1.095	-0.632	-1.298
F5	-1.095	-0.632	-1.298

	C1	Br2	F3	F4	F5
C1		1.9828	1.3458	1.3458	1.3458
Br2	1.9828		2.7512	2.7512	2.7512
F3	1.3458	2.7512		2.1903	2.1903
F4	1.3458	2.7512	2.1903		2.1903
F5	1.3458	2.7512	2.1903	2.1903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.014	Br2	C1	F4	110.014
Br2	C1	F5	110.014	F3	C1	F4	108.923
F3	C1	F5	108.923	F4	C1	F5	108.923

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: BLYP/cc-pVTZ

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	0.425
2	Br	-0.063
3	F	-0.121
4	F	-0.121
5	F	-0.121

	x	y	z	Total
	0.000	0.000	0.255	0.255
CHELPG
AIM
ESP

	x	y	z
x	4.129	0.000	0.000
y	0.000	4.128	0.001
z	0.000	0.001	6.603

<r²>	162.919
(<r²>)^1/2	12.764

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)