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	hartrees
Energy at 0K	-2909.286105
Energy at 298.15K	-2909.290518
HF Energy	-2909.286105
Nuclear repulsion energy	368.258835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1136	1076	523.42
2	A₁	779	738	62.05
3	A₁	355	336	0.24
4	E	1322	1252	266.96
4	E	1321	1251	266.99
5	E	555	525	2.49
5	E	554	525	2.50
6	E	312	295	0.02
6	E	312	295	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.814
Br2	0.000	0.000	1.116
F3	0.000	1.243	-1.266
F4	1.076	-0.621	-1.266
F5	-1.076	-0.621	-1.266

	C1	Br2	F3	F4	F5
C1		1.9308	1.3221	1.3221	1.3221
Br2	1.9308		2.6869	2.6869	2.6869
F3	1.3221	2.6869		2.1523	2.1523
F4	1.3221	2.6869	2.1523		2.1523
F5	1.3221	2.6869	2.1523	2.1523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.969	Br2	C1	F4	109.969
Br2	C1	F5	109.969	F3	C1	F4	108.969
F3	C1	F5	108.969	F4	C1	F5	108.969

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: M06-2X/6-31G*

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	0.780
2	Br	-0.084
3	F	-0.232
4	F	-0.232
5	F	-0.232

	x	y	z	Total
	0.000	0.000	0.195	0.195
CHELPG
AIM
ESP

	x	y	z
x	3.424	0.000	0.000
y	0.000	3.426	0.001
z	0.000	0.001	5.409

<r²>	156.193
(<r²>)^1/2	12.498

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)