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	hartrees
Energy at 0K	-2911.762996
Energy at 298.15K
HF Energy	-2911.762996
Nuclear repulsion energy	359.245552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1000	1001	506.40
2	A₁	708	709	51.86
3	A₁	307	308	2.91
4	E	1159	1161	283.80
4	E	1159	1161	283.80
5	E	515	516	0.88
5	E	515	516	0.88
6	E	280	281	0.03
6	E	280	281	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.842
Br2	0.000	0.000	1.148
F3	0.000	1.268	-1.302
F4	1.098	-0.634	-1.302
F5	-1.098	-0.634	-1.302

	C1	Br2	F3	F4	F5
C1		1.9907	1.3483	1.3483	1.3483
Br2	1.9907		2.7586	2.7586	2.7586
F3	1.3483	2.7586		2.1957	2.1957
F4	1.3483	2.7586	2.1957		2.1957
F5	1.3483	2.7586	2.1957	2.1957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.917	Br2	C1	F4	109.917
Br2	C1	F5	109.917	F3	C1	F4	109.022
F3	C1	F5	109.022	F4	C1	F5	109.022

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: BLYP/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	0.340
2	Br	-0.042
3	F	-0.099
4	F	-0.099
5	F	-0.099

	x	y	z	Total
	0.000	0.000	0.101	0.101
CHELPG
AIM
ESP

<r²>	163.203
(<r²>)^1/2	12.775

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)