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	hartrees
Energy at 0K	-2911.189852
Energy at 298.15K
HF Energy	-2911.189852
Nuclear repulsion energy	367.280019

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	1082	1082	502.98	3.67	0.22	0.37
2	A₁	759	759	43.53	10.27	0.01	0.02
3	A₁	353	353	0.15	6.70	0.19	0.32
4	E	1217	1217	263.18	1.38	0.75	0.86
4	E	1216	1216	263.15	1.38	0.75	0.86
5	E	541	541	1.04	0.62	0.75	0.86
5	E	541	541	1.04	0.62	0.75	0.86
6	E	302	302	0.00	0.67	0.75	0.86
6	E	302	302	0.00	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.810
Br2	0.000	0.000	1.118
F3	0.000	1.248	-1.269
F4	1.080	-0.624	-1.269
F5	-1.080	-0.624	-1.269

	C1	Br2	F3	F4	F5
C1		1.9285	1.3293	1.3293	1.3293
Br2	1.9285		2.6935	2.6935	2.6935
F3	1.3293	2.6935		2.1609	2.1609
F4	1.3293	2.6935	2.1609		2.1609
F5	1.3293	2.6935	2.1609	2.1609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	F3	110.188	Br2	C1	F4	110.188
Br2	C1	F5	110.188	F3	C1	F4	108.745
F3	C1	F5	108.745	F4	C1	F5	108.745

All results from a given calculation for CF₃Br (Bromotrifluoromethane)

using model chemistry: PBE1PBE/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	1.549
2	Br	0.435
3	F	-0.661
4	F	-0.661
5	F	-0.661

	x	y	z	Total
	0.000	0.000	0.449	0.449
CHELPG
AIM
ESP

	x	y	z
x	5.166	0.000	0.000
y	0.000	5.166	-0.000
z	0.000	-0.000	6.886

<r²>	157.350
(<r²>)^1/2	12.544

All results from a given calculation for CF3Br (Bromotrifluoromethane)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CF₃Br (Bromotrifluoromethane)