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	hartrees
Energy at 0K	-2911.998444
Energy at 298.15K
HF Energy	-2911.998444
Nuclear repulsion energy	365.234846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1056	1022	506.51
2	A₁	752	727	48.47
3	A₁	336	325	0.68
4	E	1182	1143	264.88
4	E	1182	1143	264.89
5	E	542	524	0.86
5	E	542	524	0.86
6	E	297	288	0.00
6	E	297	288	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.821
Br2	0.000	0.000	1.129
F3	0.000	1.248	-1.281
F4	1.081	-0.624	-1.281
F5	-1.081	-0.624	-1.281

	C1	Br2	F3	F4	F5
C1		1.9496	1.3301	1.3301	1.3301
Br2	1.9496		2.7133	2.7133	2.7133
F3	1.3301	2.7133		2.1618	2.1618
F4	1.3301	2.7133	2.1618		2.1618
F5	1.3301	2.7133	2.1618	2.1618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.216	Br2	C1	F4	110.216
Br2	C1	F5	110.216	F3	C1	F4	108.716
F3	C1	F5	108.716	F4	C1	F5	108.716

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B3LYP/aug-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	0.860
2	Br	-0.036
3	F	-0.275
4	F	-0.275
5	F	-0.275

	x	y	z	Total
	0.000	0.000	0.493	0.493
CHELPG
AIM
ESP

	x	y	z
x	5.226	0.000	0.000
y	0.000	5.225	-0.000
z	0.000	-0.000	7.073

<r²>	159.260
(<r²>)^1/2	12.620

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)