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	hartrees
Energy at 0K	-5286.163245
Energy at 298.15K
HF Energy	-5285.831409
Nuclear repulsion energy	481.789670

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'	3190	3059	0.04	71.10	0.19	0.32
2	A'	1326	1272	10.89	4.49	0.36	0.53
3	A'	1080	1036	176.41	3.16	0.53	0.69
4	A'	627	601	22.40	14.06	0.06	0.11
5	A'	360	346	0.21	6.24	0.10	0.18
6	A'	171	164	0.01	2.90	0.34	0.51
7	A"	1204	1155	76.75	1.50	0.75	0.86
8	A"	711	682	187.51	4.59	0.75	0.86
9	A"	298	286	0.00	1.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.784	0.000
H2	-1.004	1.380	0.000
F3	0.979	1.590	0.000
Br4	-0.103	-0.291	1.605
Br5	-0.103	-0.291	-1.605

	C1	H2	F3	Br4	Br5
C1		1.0800	1.3487	1.9327	1.9327
H2	1.0800		1.9935	2.4866	2.4866
F3	1.3487	1.9935		2.6996	2.6996
Br4	1.9327	2.4866	2.6996		3.2110
Br5	1.9327	2.4866	2.6996	3.2110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.846	H2	C1	Br4	107.880
H2	C1	Br5	107.880	F3	C1	Br4	109.424
F3	C1	Br5	109.424	Br4	C1	Br5	112.346

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B2PLYP=FULLultrafine/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	0.048
2	H	0.260
3	F	-0.337
4	Br	0.014
5	Br	0.014

	x	y	z	Total
	-1.096	0.365	0.000	1.155
CHELPG
AIM
ESP

	x	y	z
x	7.081	0.231	-0.001
y	0.231	7.870	-0.000
z	-0.001	-0.000	11.260

<r²>	254.939
(<r²>)^1/2	15.967

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)