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	hartrees
Energy at 0K	-2911.745859
Energy at 298.15K
HF Energy	-2911.745859
Nuclear repulsion energy	365.266570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1056	1017	565.91	2.04	0.75	0.86
2	A₁	747	719	53.20	4.80	0.00	0.01
3	A₁	335	323	0.98	6.81	0.30	0.46
4	E	1201	1156	316.19	0.35	0.75	0.86
4	E	1201	1156	316.18	0.35	0.75	0.86
5	E	537	517	1.65	1.49	0.75	0.86
5	E	537	517	1.65	1.49	0.75	0.86
6	E	295	285	0.06	1.63	0.75	0.86
6	E	295	285	0.06	1.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.820
Br2	0.000	0.000	1.127
F3	0.000	1.251	-1.278
F4	1.083	-0.625	-1.278
F5	-1.083	-0.625	-1.278

	C1	Br2	F3	F4	F5
C1		1.9467	1.3320	1.3320	1.3320
Br2	1.9467		2.7110	2.7110	2.7110
F3	1.3320	2.7110		2.1661	2.1661
F4	1.3320	2.7110	2.1661		2.1661
F5	1.3320	2.7110	2.1661	2.1661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.137	Br2	C1	F4	110.137
Br2	C1	F5	110.137	F3	C1	F4	108.797
F3	C1	F5	108.797	F4	C1	F5	108.797

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: TPSSh/6-311G*

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	0.503
2	Br	-0.012
3	F	-0.164
4	F	-0.164
5	F	-0.164

	x	y	z	Total
	0.000	0.000	0.304	0.304
CHELPG
AIM
ESP

	x	y	z
x	3.183	0.000	0.000
y	0.000	3.183	-0.000
z	0.000	-0.000	5.685

<r²>	158.749
(<r²>)^1/2	12.600

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)