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	hartrees
Energy at 0K	-7852.209841
Energy at 298.15K	-7852.218501
HF Energy	-7852.209841
Nuclear repulsion energy	968.268560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1034	995	169.81
2	A₁	361	347	2.46
3	A₁	210	202	0.07
4	E	672	647	261.43
4	E	672	647	261.36
5	E	281	271	0.08
5	E	281	271	0.08
6	E	142	136	0.00
6	E	142	136	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.441
F2	0.000	0.000	1.832
Br3	0.000	1.878	-0.182
Br4	1.627	-0.939	-0.182
Br5	-1.627	-0.939	-0.182

	C1	F2	Br3	Br4	Br5
C1		1.3912	1.9792	1.9792	1.9792
F2	1.3912		2.7545	2.7545	2.7545
Br3	1.9792	2.7545		3.2535	3.2535
Br4	1.9792	2.7545	3.2535		3.2535
Br5	1.9792	2.7545	3.2535	3.2535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	108.362	F2	C1	Br4	108.362
F2	C1	Br5	108.362	Br3	C1	Br4	110.557
Br3	C1	Br5	110.557	Br4	C1	Br5	110.557

All results from a given calculation for CFBr₃ (fluorotribromomethane)

using model chemistry: TPSSh/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	-0.392
2	F	-0.213
3	Br	0.202
4	Br	0.202
5	Br	0.202

	x	y	z	Total
	0.000	0.000	-0.802	0.802
CHELPG
AIM
ESP

	x	y	z
x	9.016	0.000	0.000
y	0.000	9.015	0.001
z	0.000	0.001	4.225

<r²>	445.777
(<r²>)^1/2	21.113

All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CFBr₃ (fluorotribromomethane)