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	hartrees
Energy at 0K	-5281.940124
Energy at 298.15K
HF Energy	-5281.940124
Nuclear repulsion energy	478.129954

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'	3172	3047	2.20	78.16	0.27	0.42
2	A'	1324	1273	21.26	5.23	0.72	0.84
3	A'	1133	1088	177.32	1.45	0.74	0.85
4	A'	609	586	25.39	10.96	0.10	0.18
5	A'	348	334	0.63	5.41	0.17	0.29
6	A'	171	164	0.00	4.10	0.44	0.61
7	A"	1182	1136	92.89	3.00	0.75	0.86
8	A"	671	644	210.12	4.46	0.75	0.86
9	A"	289	278	0.49	2.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.806	0.000
H2	-1.020	1.388	0.000
F3	0.977	1.607	0.000
Br4	-0.102	-0.295	1.616
Br5	-0.102	-0.295	-1.616

	C1	H2	F3	Br4	Br5
C1		1.0871	1.3439	1.9557	1.9557
H2	1.0871		2.0094	2.5077	2.5077
F3	1.3439	2.0094		2.7192	2.7192
Br4	1.9557	2.5077	2.7192		3.2322
Br5	1.9557	2.5077	2.7192	3.2322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.058	H2	C1	Br4	107.549
H2	C1	Br5	107.549	F3	C1	Br4	109.604
F3	C1	Br5	109.604	Br4	C1	Br5	111.454

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: B3LYPultrafine/6-31G**

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	0.193
2	H	0.180
3	F	-0.229
4	Br	-0.072
5	Br	-0.072

	x	y	z	Total
	-1.001	0.625	0.000	1.180
CHELPG
AIM
ESP

	x	y	z
x	4.746	0.160	0.000
y	0.160	5.802	0.000
z	0.000	0.000	9.260

<r²>	257.453
(<r²>)^1/2	16.045

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)