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	hartrees
Energy at 0K	-2910.461644
Energy at 298.15K
HF Energy	-2910.461644
Nuclear repulsion energy	362.437821

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	1034	1034	501.84	1.20	0.70	0.82
2	A₁	726	726	56.19	5.03	0.00	0.01
3	A₁	315	315	2.66	6.78	0.26	0.42
4	E	1206	1206	264.97	0.58	0.75	0.86
4	E	1206	1206	264.91	0.58	0.75	0.86
5	E	523	523	1.14	1.17	0.75	0.86
5	E	523	523	1.14	1.17	0.75	0.86
6	E	290	290	0.02	1.22	0.75	0.86
6	E	290	290	0.02	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.835
Br2	0.000	0.000	1.136
F3	0.000	1.260	-1.287
F4	1.091	-0.630	-1.287
F5	-1.091	-0.630	-1.287

	C1	Br2	F3	F4	F5
C1		1.9714	1.3386	1.3386	1.3386
Br2	1.9714		2.7310	2.7310	2.7310
F3	1.3386	2.7310		2.1827	2.1827
F4	1.3386	2.7310	2.1827		2.1827
F5	1.3386	2.7310	2.1827	2.1827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	109.709	Br2	C1	F4	109.709
Br2	C1	F5	109.709	F3	C1	F4	109.232
F3	C1	F5	109.232	F4	C1	F5	109.232

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B97D3/6-31G**

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	0.731
2	Br	-0.100
3	F	-0.210
4	F	-0.210
5	F	-0.210

	x	y	z	Total
	0.000	0.000	-0.038	0.038
CHELPG
AIM
ESP

<r²>	160.237
(<r²>)^1/2	12.658

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)