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	hartrees
Energy at 0K	-7860.312166
Energy at 298.15K	-7860.321043
HF Energy	-7860.312166
Nuclear repulsion energy	987.206349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1073	1035	151.14
2	A₁	401	387	0.09
3	A₁	220	212	0.47
4	E	729	703	204.40
4	E	729	703	204.41
5	E	305	294	0.25
5	E	305	294	0.25
6	E	149	144	0.07
6	E	149	144	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.433
F2	0.000	0.000	1.777
Br3	0.000	1.846	-0.177
Br4	1.598	-0.923	-0.177
Br5	-1.598	-0.923	-0.177

	C1	F2	Br3	Br4	Br5
C1		1.3441	1.9437	1.9437	1.9437
F2	1.3441		2.6876	2.6876	2.6876
Br3	1.9437	2.6876		3.1967	3.1967
Br4	1.9437	2.6876	3.1967		3.1967
Br5	1.9437	2.6876	3.1967	3.1967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	108.279	F2	C1	Br4	108.279
F2	C1	Br5	108.279	Br3	C1	Br4	110.637
Br3	C1	Br5	110.637	Br4	C1	Br5	110.637

All results from a given calculation for CFBr₃ (fluorotribromomethane)

using model chemistry: B3PW91/aug-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	-0.788
2	F	-0.257
3	Br	0.349
4	Br	0.349
5	Br	0.349

	x	y	z	Total
	0.000	0.000	-0.454	0.454
CHELPG
AIM
ESP

	x	y	z
x	12.834	0.000	0.000
y	0.000	12.835	-0.001
z	0.000	-0.001	9.005

<r²>	430.541
(<r²>)^1/2	20.749

All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CFBr₃ (fluorotribromomethane)