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	hartrees
Energy at 0K	-2911.683579
Energy at 298.15K
HF Energy	-2911.683579
Nuclear repulsion energy	364.708155

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	1027	542.84	1.62	0.74	0.85
2	A₁	741	720	56.25	4.79	0.01	0.01
3	A₁	333	324	1.23	6.64	0.29	0.45
4	E	1223	1189	305.21	0.45	0.75	0.86
4	E	1223	1189	305.22	0.44	0.75	0.86
5	E	533	518	1.72	1.37	0.75	0.86
5	E	533	518	1.72	1.37	0.75	0.86
6	E	292	284	0.05	1.54	0.75	0.86
6	E	292	284	0.05	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.822
Br2	0.000	0.000	1.128
F3	0.000	1.253	-1.280
F4	1.085	-0.627	-1.280
F5	-1.085	-0.627	-1.280

	C1	Br2	F3	F4	F5
C1		1.9501	1.3342	1.3342	1.3342
Br2	1.9501		2.7143	2.7143	2.7143
F3	1.3342	2.7143		2.1708	2.1708
F4	1.3342	2.7143	2.1708		2.1708
F5	1.3342	2.7143	2.1708	2.1708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.057	Br2	C1	F4	110.057
Br2	C1	F5	110.057	F3	C1	F4	108.879
F3	C1	F5	108.879	F4	C1	F5	108.879

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: TPSSh/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	0.426
2	Br	-0.040
3	F	-0.129
4	F	-0.129
5	F	-0.129

	x	y	z	Total
	0.000	0.000	0.180	0.180
CHELPG
AIM
ESP

<r²>	158.879
(<r²>)^1/2	12.605

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)