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	hartrees
Energy at 0K	-57.139281
Energy at 298.15K
HF Energy	-57.139281
Nuclear repulsion energy	58.203705

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'	3192	3091	6.49	107.40	0.22	0.36
2	A'	1275	1235	20.76	11.16	0.75	0.86
3	A'	991	960	191.31	3.06	0.61	0.76
4	A'	583	565	29.51	18.55	0.17	0.29
5	A'	329	319	0.84	9.70	0.28	0.44
6	A'	160	155	0.00	9.67	0.58	0.73
7	A"	1175	1138	99.52	7.95	0.75	0.86
8	A"	657	636	245.69	8.40	0.75	0.86
9	A"	273	264	0.01	4.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.109	0.799	0.000
H2	-1.009	1.425	0.000
F3	1.034	1.632	0.000
Br4	-0.109	-0.299	1.672
Br5	-0.109	-0.299	-1.672

	C1	H2	F3	Br4	Br5
C1		1.0958	1.4147	2.0001	2.0001
H2	1.0958		2.0535	2.5643	2.5643
F3	1.4147	2.0535		2.7982	2.7982
Br4	2.0001	2.5643	2.7982		3.3434
Br5	2.0001	2.5643	2.7982	3.3434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.111	H2	C1	Br4	108.276
H2	C1	Br5	108.276	F3	C1	Br4	108.851
F3	C1	Br5	108.851	Br4	C1	Br5	113.405

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYP/CEP-31G

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	-0.391
2	H	0.280
3	F	-0.148
4	Br	0.129
5	Br	0.129

	x	y	z	Total
	-1.805	0.163	0.000	1.812
CHELPG
AIM
ESP

	x	y	z
x	2.502	0.402	0.000
y	0.402	4.590	0.000
z	0.000	0.000	9.283

<r²>	98.095
(<r²>)^1/2	9.904

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)