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	hartrees
Energy at 0K	-2911.692047
Energy at 298.15K
HF Energy	-2911.692047
Nuclear repulsion energy	366.001003

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	1064	1064	502.78	3.47	0.23	0.38
2	A₁	749	749	42.65	10.34	0.01	0.02
3	A₁	346	346	0.31	7.06	0.19	0.32
4	E	1194	1194	263.31	1.40	0.75	0.86
4	E	1194	1194	263.28	1.39	0.75	0.86
5	E	536	536	0.88	0.66	0.75	0.86
5	E	536	536	0.88	0.66	0.75	0.86
6	E	298	298	0.00	0.70	0.75	0.86
6	E	298	298	0.00	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.814
Br2	0.000	0.000	1.122
F3	0.000	1.251	-1.274
F4	1.084	-0.626	-1.274
F5	-1.084	-0.626	-1.274

	C1	Br2	F3	F4	F5
C1		1.9366	1.3330	1.3331	1.3331
Br2	1.9366		2.7034	2.7034	2.7034
F3	1.3330	2.7034		2.1672	2.1672
F4	1.3331	2.7034	2.1672		2.1672
F5	1.3331	2.7034	2.1672	2.1672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.178	Br2	C1	F4	110.178
Br2	C1	F5	110.178	F3	C1	F4	108.755
F3	C1	F5	108.755	F4	C1	F5	108.756

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: B3PW91/daug-cc-pVDZ

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	1.498
2	Br	0.386
3	F	-0.628
4	F	-0.628
5	F	-0.628

	x	y	z	Total
	0.000	0.000	0.443	0.443
CHELPG
AIM
ESP

	x	y	z
x	5.196	0.000	0.000
y	0.000	5.196	-0.000
z	0.000	-0.000	6.963

<r²>	158.274
(<r²>)^1/2	12.581

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)