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	hartrees
Energy at 0K	-2911.153662
Energy at 298.15K
HF Energy	-2910.857979
Nuclear repulsion energy	365.169451

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	1061	1021	498.94	3.63	0.43	0.60
2	A₁	739	711	35.93	9.71	0.01	0.02
3	A₁	348	335	0.04	6.88	0.22	0.35
4	E	1176	1132	261.01	1.73	0.75	0.86
4	E	1176	1132	261.01	1.73	0.75	0.86
5	E	531	511	0.95	0.75	0.75	0.86
5	E	530	510	0.95	0.75	0.75	0.86
6	E	300	288	0.00	0.79	0.75	0.86
6	E	300	288	0.00	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.810
Br2	0.000	0.000	1.124
F3	0.000	1.256	-1.277
F4	1.087	-0.628	-1.277
F5	-1.087	-0.628	-1.277

	C1	Br2	F3	F4	F5
C1		1.9336	1.3397	1.3397	1.3397
Br2	1.9336		2.7092	2.7092	2.7092
F3	1.3397	2.7092		2.1749	2.1749
F4	1.3397	2.7092	2.1749		2.1749
F5	1.3397	2.7092	2.1749	2.1749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.399	Br2	C1	F4	110.399
Br2	C1	F5	110.399	F3	C1	F4	108.527
F3	C1	F5	108.527	F4	C1	F5	108.527

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/aug-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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All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)