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	hartrees
Energy at 0K	-2913.090252
Energy at 298.15K
HF Energy	-2913.090252
Nuclear repulsion energy	363.000527

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	1013	999	518.16	1.98	0.63	0.78
2	A₁	729	719	47.53	6.57	0.01	0.01
3	A₁	319	315	2.40	7.42	0.25	0.41
4	E	1145	1129	277.58	0.84	0.75	0.86
4	E	1145	1129	277.53	0.84	0.75	0.86
5	E	529	522	0.48	0.98	0.75	0.86
5	E	529	522	0.48	0.98	0.75	0.86
6	E	291	287	0.00	1.05	0.75	0.86
6	E	291	287	0.00	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.830
Br2	0.000	0.000	1.135
F3	0.000	1.256	-1.287
F4	1.088	-0.628	-1.287
F5	-1.088	-0.628	-1.287

	C1	Br2	F3	F4	F5
C1		1.9654	1.3369	1.3369	1.3369
Br2	1.9654		2.7292	2.7292	2.7292
F3	1.3369	2.7292		2.1757	2.1757
F4	1.3369	2.7292	2.1757		2.1757
F5	1.3369	2.7292	2.1757	2.1757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.015	Br2	C1	F4	110.015
Br2	C1	F5	110.015	F3	C1	F4	108.922
F3	C1	F5	108.922	F4	C1	F5	108.922

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B97D3/Def2TZVPP

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	0.393
2	Br	-0.052
3	F	-0.114
4	F	-0.114
5	F	-0.114

	x	y	z	Total
	0.000	0.000	0.233	0.233
CHELPG
AIM
ESP

<r²>	160.519
(<r²>)^1/2	12.670

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)