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	hartrees
Energy at 0K	-5286.825027
Energy at 298.15K
HF Energy	-5286.825027
Nuclear repulsion energy	479.619922

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'	3154	3045	0.02	74.22	0.20	0.34
2	A'	1307	1262	10.32	4.46	0.39	0.56
3	A'	1071	1033	185.61	2.64	0.55	0.71
4	A'	612	590	24.78	14.13	0.05	0.10
5	A'	351	339	0.32	6.59	0.10	0.18
6	A'	163	157	0.00	3.21	0.35	0.52
7	A"	1175	1135	78.52	1.25	0.75	0.86
8	A"	680	656	208.38	4.01	0.75	0.86
9	A"	288	278	0.21	1.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.789	0.000
H2	-1.009	1.383	0.000
F3	0.978	1.598	0.000
Br4	-0.103	-0.293	1.613
Br5	-0.103	-0.293	-1.613

	C1	H2	F3	Br4	Br5
C1		1.0839	1.3500	1.9426	1.9426
H2	1.0839		1.9990	2.4968	2.4968
F3	1.3500	1.9990		2.7106	2.7106
Br4	1.9426	2.4968	2.7106		3.2266
Br5	1.9426	2.4968	2.7106	3.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.953	H2	C1	Br4	107.772
H2	C1	Br5	107.772	F3	C1	Br4	109.503
F3	C1	Br5	109.503	Br4	C1	Br5	112.295

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: TPSSh/aug-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	0.199
2	H	0.198
3	F	-0.325
4	Br	-0.036
5	Br	-0.036

	x	y	z	Total
	-1.041	0.468	0.000	1.141
CHELPG
AIM
ESP

	x	y	z
x	7.130	0.248	0.000
y	0.248	7.964	0.000
z	0.000	0.000	11.519

<r²>	256.782
(<r²>)^1/2	16.024

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)