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	hartrees
Energy at 0K	-2911.921045
Energy at 298.15K
HF Energy	-2911.921045
Nuclear repulsion energy	359.398526

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	988	986	538.57	2.59	0.74	0.85
2	A₁	713	711	44.30	5.52	0.01	0.01
3	A₁	310	310	2.32	7.96	0.33	0.50
4	E	1102	1099	302.83	0.55	0.75	0.86
4	E	1102	1099	302.83	0.55	0.75	0.86
5	E	518	517	0.51	1.50	0.75	0.86
5	E	518	517	0.51	1.50	0.75	0.86
6	E	284	283	0.01	1.64	0.75	0.86
6	E	284	283	0.01	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.838
Br2	0.000	0.000	1.148
F3	0.000	1.267	-1.302
F4	1.097	-0.633	-1.302
F5	-1.097	-0.633	-1.302

	C1	Br2	F3	F4	F5
C1		1.9861	1.3492	1.3492	1.3492
Br2	1.9861		2.7582	2.7582	2.7582
F3	1.3492	2.7582		2.1944	2.1944
F4	1.3492	2.7582	2.1944		2.1944
F5	1.3492	2.7582	2.1944	2.1944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.111	Br2	C1	F4	110.111
Br2	C1	F5	110.111	F3	C1	F4	108.824
F3	C1	F5	108.824	F4	C1	F5	108.824

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.360
2	Br	-0.036
3	F	-0.108
4	F	-0.108
5	F	-0.108

	x	y	z	Total
	0.000	0.000	0.514	0.514
CHELPG
AIM
ESP

<r²>	163.902
(<r²>)^1/2	12.802

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)