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	hartrees
Energy at 0K	-2909.441504
Energy at 298.15K
HF Energy	-2909.441504
Nuclear repulsion energy	368.046385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1090	1038	528.69
2	A₁	759	722	49.74
3	A₁	353	336	0.12
4	E	1229	1170	291.49
4	E	1229	1170	291.59
5	E	541	515	1.58
5	E	541	515	1.58
6	E	304	289	0.00
6	E	304	289	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.803
Br2	0.000	0.000	1.115
F3	0.000	1.246	-1.266
F4	1.079	-0.623	-1.266
F5	-1.079	-0.623	-1.266

	C1	Br2	F3	F4	F5
C1		1.9180	1.3297	1.3297	1.3297
Br2	1.9180		2.6875	2.6875	2.6875
F3	1.3297	2.6875		2.1589	2.1589
F4	1.3297	2.6875	2.1589		2.1589
F5	1.3297	2.6875	2.1589	2.1589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.379	Br2	C1	F4	110.379
Br2	C1	F5	110.379	F3	C1	F4	108.548
F3	C1	F5	108.548	F4	C1	F5	108.548

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: mPW1PW91/6-31+G**

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	0.009
3	F	-0.224
4	F	-0.224
5	F	-0.224

	x	y	z	Total
	0.000	0.000	0.624	0.624
CHELPG
AIM
ESP

<r²>	156.801
(<r²>)^1/2	12.522

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)