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	hartrees
Energy at 0K	-2908.603813
Energy at 298.15K
HF Energy	-2908.603813
Nuclear repulsion energy	363.030974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1038	1024	480.65
2	A₁	725	715	59.23
3	A₁	320	316	2.11
4	E	1213	1197	253.17
4	E	1213	1196	253.04
5	E	521	514	1.24
5	E	519	512	1.25
6	E	287	283	0.02
6	E	286	282	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.831
Br2	0.000	0.000	1.132
F3	0.000	1.261	-1.283
F4	1.092	-0.631	-1.283
F5	-1.092	-0.631	-1.283

	C1	Br2	F3	F4	F5
C1		1.9633	1.3396	1.3396	1.3396
Br2	1.9633		2.7242	2.7242	2.7242
F3	1.3396	2.7242		2.1846	2.1846
F4	1.3396	2.7242	2.1846		2.1846
F5	1.3396	2.7242	2.1846	2.1846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.689	Br2	C1	F4	109.689
Br2	C1	F5	109.689	F3	C1	F4	109.253
F3	C1	F5	109.253	F4	C1	F5	109.253

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: PBEPBE/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	0.663
2	Br	-0.093
3	F	-0.190
4	F	-0.190
5	F	-0.190

	x	y	z	Total
	0.000	0.000	-0.082	0.082
CHELPG
AIM
ESP

	x	y	z
x	3.638	0.000	0.000
y	0.000	3.637	0.001
z	0.000	0.001	5.828

<r²>	159.758
(<r²>)^1/2	12.640

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)