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	hartrees
Energy at 0K	-2911.326709
Energy at 298.15K
HF Energy	-2910.972086
Nuclear repulsion energy	365.784238

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	1079	1079	559.22	3.73	0.74	0.85
2	A₁	763	763	45.40	5.32	0.01	0.02
3	A₁	345	345	0.48	7.10	0.34	0.51
4	E	1208	1208	309.99	0.56	0.75	0.86
4	E	1208	1208	309.98	0.56	0.75	0.86
5	E	552	552	1.47	1.26	0.75	0.86
5	E	552	552	1.47	1.26	0.75	0.86
6	E	305	305	0.02	1.46	0.75	0.86
6	E	305	305	0.02	1.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.818
Br2	0.000	0.000	1.127
F3	0.000	1.247	-1.279
F4	1.080	-0.623	-1.279
F5	-1.080	-0.623	-1.279

	C1	Br2	F3	F4	F5
C1		1.9450	1.3290	1.3290	1.3290
Br2	1.9450		2.7091	2.7091	2.7091
F3	1.3290	2.7091		2.1594	2.1594
F4	1.3290	2.7091	2.1594		2.1594
F5	1.3290	2.7091	2.1594	2.1594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.259	Br2	C1	F4	110.259
Br2	C1	F5	110.259	F3	C1	F4	108.672
F3	C1	F5	108.672	F4	C1	F5	108.672

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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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All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)