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	hartrees
Energy at 0K	-2908.780359
Energy at 298.15K
HF Energy	-2908.780359
Nuclear repulsion energy	372.041503

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	1208	1093	602.36	8.49	0.26	0.41
2	A₁	842	761	53.03	10.26	0.03	0.06
3	A₁	382	346	0.00	7.39	0.21	0.35
4	E	1377	1246	289.50	1.49	0.75	0.86
4	E	1377	1246	289.50	1.49	0.75	0.86
5	E	605	547	2.46	0.46	0.75	0.86
5	E	605	547	2.46	0.46	0.75	0.86
6	E	333	301	0.01	0.53	0.75	0.86
6	E	333	301	0.01	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.811
Br2	0.000	0.000	1.112
F3	0.000	1.220	-1.261
F4	1.056	-0.610	-1.261
F5	-1.056	-0.610	-1.261

	C1	Br2	F3	F4	F5
C1		1.9229	1.3001	1.3001	1.3001
Br2	1.9229		2.6678	2.6678	2.6678
F3	1.3001	2.6678		2.1128	2.1128
F4	1.3001	2.6678	2.1128		2.1128
F5	1.3001	2.6678	2.1128	2.1128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.234	Br2	C1	F4	110.234
Br2	C1	F5	110.234	F3	C1	F4	108.698
F3	C1	F5	108.698	F4	C1	F5	108.698

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: HF/daug-cc-pVTZ

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	2.205
2	Br	-0.268
3	F	-0.646
4	F	-0.646
5	F	-0.646

	x	y	z	Total
	0.000	0.000	0.467	0.467
CHELPG
AIM
ESP

<r²>	154.496
(<r²>)^1/2	12.430

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)