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	hartrees
Energy at 0K	-2894.406257
Energy at 298.15K
HF Energy	-2894.406257
Nuclear repulsion energy	363.567756

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	1198	1085	592.41	5.35	0.75	0.86
2	A₁	770	698	72.73	6.41	0.07	0.12
3	A₁	349	316	0.12	8.91	0.36	0.53
4	E	1420	1286	284.72	0.86	0.75	0.86
4	E	1420	1286	284.72	0.86	0.75	0.86
5	E	559	506	12.32	1.76	0.75	0.86
5	E	559	506	12.32	1.76	0.75	0.86
6	E	310	281	0.90	2.48	0.75	0.86
6	E	310	281	0.90	2.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.826
Br2	0.000	0.000	1.135
F3	0.000	1.252	-1.287
F4	1.085	-0.626	-1.287
F5	-1.085	-0.626	-1.287

	C1	Br2	F3	F4	F5
C1		1.9610	1.3347	1.3347	1.3347
Br2	1.9610		2.7268	2.7268	2.7268
F3	1.3347	2.7268		2.1694	2.1694
F4	1.3347	2.7268	2.1694		2.1694
F5	1.3347	2.7268	2.1694	2.1694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.210	Br2	C1	F4	110.210
Br2	C1	F5	110.210	F3	C1	F4	108.722
F3	C1	F5	108.722	F4	C1	F5	108.722

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HF/3-21G

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	0.912
2	Br	0.178
3	F	-0.363
4	F	-0.363
5	F	-0.363

	x	y	z	Total
	0.000	0.000	0.885	0.885
CHELPG
AIM
ESP

<r²>	160.776
(<r²>)^1/2	12.680

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)