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	hartrees
Energy at 0K	-2911.218547
Energy at 298.15K
HF Energy	-2911.218547
Nuclear repulsion energy	362.532001

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	1015	1004	539.70	2.21	0.72	0.84
2	A₁	730	721	47.60	5.26	0.01	0.01
3	A₁	325	322	1.88	7.13	0.34	0.50
4	E	1141	1128	304.52	0.48	0.75	0.86
4	E	1141	1128	304.52	0.48	0.75	0.86
5	E	528	522	0.70	1.42	0.75	0.86
5	E	528	522	0.70	1.42	0.75	0.86
6	E	290	286	0.01	1.56	0.75	0.86
6	E	290	286	0.01	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.828
Br2	0.000	0.000	1.136
F3	0.000	1.260	-1.288
F4	1.091	-0.630	-1.288
F5	-1.091	-0.630	-1.288

	C1	Br2	F3	F4	F5
C1		1.9639	1.3409	1.3409	1.3409
Br2	1.9639		2.7315	2.7315	2.7315
F3	1.3409	2.7315		2.1817	2.1817
F4	1.3409	2.7315	2.1817		2.1817
F5	1.3409	2.7315	2.1817	2.1817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.059	Br2	C1	F4	110.059
Br2	C1	F5	110.059	F3	C1	F4	108.877
F3	C1	F5	108.877	F4	C1	F5	108.877

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: PBEPBE/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	0.293
2	Br	-0.044
3	F	-0.083
4	F	-0.083
5	F	-0.083

	x	y	z	Total
	0.000	0.000	0.428	0.428
CHELPG
AIM
ESP

<r²>	161.157
(<r²>)^1/2	12.695

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)