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	hartrees
Energy at 0K	-5289.376410
Energy at 298.15K
HF Energy	-5289.376410
Nuclear repulsion energy	474.466818

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'	3104	3104	0.19	77.81	0.22	0.36
2	A'	1252	1252	8.82	4.14	0.43	0.60
3	A'	1023	1023	191.60	2.15	0.68	0.81
4	A'	590	590	26.58	13.55	0.05	0.10
5	A'	339	339	0.35	7.29	0.10	0.19
6	A'	162	162	0.03	3.99	0.36	0.53
7	A"	1135	1135	75.08	1.20	0.75	0.86
8	A"	634	634	227.51	3.81	0.75	0.86
9	A"	278	278	1.56	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.798	0.000
H2	-1.021	1.400	0.000
F3	0.987	1.614	0.000
Br4	-0.103	-0.296	1.631
Br5	-0.103	-0.296	-1.631

	C1	H2	F3	Br4	Br5
C1		1.0969	1.3618	1.9644	1.9644
H2	1.0969		2.0195	2.5255	2.5255
F3	1.3618	2.0195		2.7385	2.7385
Br4	1.9644	2.5255	2.7385		3.2627
Br5	1.9644	2.5255	2.7385	3.2627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.972	H2	C1	Br4	107.776
H2	C1	Br5	107.776	F3	C1	Br4	109.495
F3	C1	Br5	109.495	Br4	C1	Br5	112.287

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B97D3/aug-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	-0.002
2	H	-0.165
3	F	-0.317
4	Br	0.242
5	Br	0.242

	x	y	z	Total
	-1.027	0.497	0.000	1.141
CHELPG
AIM
ESP

	x	y	z
x	7.034	0.272	0.000
y	0.272	7.972	0.000
z	0.000	0.000	11.786

<r²>	261.802
(<r²>)^1/2	16.180

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)