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	hartrees
Energy at 0K	-5286.125432
Energy at 298.15K
HF Energy	-5285.831761
Nuclear repulsion energy	481.164115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3179	3179	0.04	71.96	0.19	0.32
2	A'	1325	1325	11.04	4.63	0.35	0.52
3	A'	1079	1079	176.93	3.14	0.52	0.68
4	A'	625	625	22.74	14.45	0.06	0.11
5	A'	359	359	0.22	6.41	0.10	0.18
6	A'	170	170	0.01	2.92	0.34	0.51
7	A"	1200	1200	77.19	1.44	0.75	0.86
8	A"	707	707	188.88	4.50	0.75	0.86
9	A"	297	297	0.01	1.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.786	0.000
H2	-1.005	1.382	0.000
F3	0.980	1.591	0.000
Br4	-0.103	-0.292	1.608
Br5	-0.103	-0.292	-1.608

	C1	H2	F3	Br4	Br5
C1		1.0816	1.3495	1.9355	1.9355
H2	1.0816		1.9964	2.4902	2.4902
F3	1.3495	1.9964		2.7021	2.7021
Br4	1.9355	2.4902	2.7021		3.2158
Br5	1.9355	2.4902	2.7021	3.2158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.923	H2	C1	Br4	107.876
H2	C1	Br5	107.876	F3	C1	Br4	109.387
F3	C1	Br5	109.387	Br4	C1	Br5	112.354

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B2PLYP/daug-cc-pVTZ

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	0.534
2	H	0.499
3	F	-0.670
4	Br	-0.181
5	Br	-0.181

	x	y	z	Total
	-1.095	0.376	0.000	1.157
CHELPG
AIM
ESP

	x	y	z
x	7.137	0.225	-0.001
y	0.225	7.927	0.000
z	-0.001	0.000	11.328

<r²>	255.539
(<r²>)^1/2	15.986

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)