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	hartrees
Energy at 0K	-5286.158965
Energy at 298.15K
HF Energy	-5286.158965
Nuclear repulsion energy	481.741654

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'	3177	3049	0.30	79.06	0.24	0.39
2	A'	1331	1277	18.00	4.75	0.74	0.85
3	A'	1121	1076	214.07	1.33	0.75	0.86
4	A'	630	604	26.33	9.70	0.13	0.23
5	A'	365	351	0.44	4.70	0.24	0.38
6	A'	170	163	0.00	4.68	0.52	0.68
7	A"	1194	1146	92.02	1.89	0.75	0.86
8	A"	712	684	216.76	6.13	0.75	0.86
9	A"	302	290	0.05	2.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	0.786	0.000
H2	-1.015	1.373	0.000
F3	0.965	1.596	0.000
Br4	-0.101	-0.292	1.606
Br5	-0.101	-0.292	-1.606

	C1	H2	F3	Br4	Br5
C1		1.0860	1.3386	1.9348	1.9348
H2	1.0860		1.9925	2.4876	2.4876
F3	1.3386	1.9925		2.6986	2.6986
Br4	1.9348	2.4876	2.6986		3.2126
Br5	1.9348	2.4876	2.6986	3.2126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.092	H2	C1	Br4	107.519
H2	C1	Br5	107.519	F3	C1	Br4	109.710
F3	C1	Br5	109.710	Br4	C1	Br5	112.237

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBE1PBE/TZVP

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	0.054
2	H	0.174
3	F	-0.126
4	Br	-0.051
5	Br	-0.051

	x	y	z	Total
	-1.184	0.406	0.000	1.252
CHELPG
AIM
ESP

	x	y	z
x	4.717	0.184	0.000
y	0.184	5.964	0.000
z	0.000	0.000	9.631

<r²>	254.803
(<r²>)^1/2	15.963

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)