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	hartrees
Energy at 0K	-5286.963033
Energy at 298.15K
HF Energy	-5286.963033
Nuclear repulsion energy	478.277192

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'	3159	3159	0.18	75.13	0.22	0.36
2	A'	1318	1318	12.12	3.70	0.56	0.72
3	A'	1083	1083	189.59	1.91	0.64	0.78
4	A'	612	612	24.49	10.92	0.09	0.16
5	A'	353	353	0.32	5.81	0.15	0.26
6	A'	166	166	0.00	3.83	0.43	0.60
7	A"	1183	1183	80.01	1.23	0.75	0.86
8	A"	679	679	205.70	5.27	0.75	0.86
9	A"	293	293	0.27	2.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.789	0.000
H2	-1.011	1.378	0.000
F3	0.973	1.599	0.000
Br4	-0.102	-0.293	1.621
Br5	-0.102	-0.293	-1.621

	C1	H2	F3	Br4	Br5
C1		1.0829	1.3462	1.9488	1.9488
H2	1.0829		1.9964	2.4989	2.4989
F3	1.3462	1.9964		2.7135	2.7135
Br4	1.9488	2.4989	2.7135		3.2412
Br5	1.9488	2.4989	2.7135	3.2412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.074	H2	C1	Br4	107.576
H2	C1	Br5	107.576	F3	C1	Br4	109.521
F3	C1	Br5	109.521	Br4	C1	Br5	112.525

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.086
2	H	0.167
3	F	-0.154
4	Br	-0.050
5	Br	-0.050

	x	y	z	Total
	-1.068	0.455	0.000	1.161
CHELPG
AIM
ESP

	x	y	z
x	5.910	0.213	0.000
y	0.213	6.943	0.000
z	0.000	0.000	10.661

<r²>	258.451
(<r²>)^1/2	16.076

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)