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	hartrees
Energy at 0K	-5261.071257
Energy at 298.15K
HF Energy	-5261.071257
Nuclear repulsion energy	482.569627

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'	3183	3055	4.10	78.67	0.27	0.43
2	A'	1331	1278	14.68	7.19	0.75	0.86
3	A'	1120	1075	119.25	1.67	0.73	0.84
4	A'	639	613	22.08	10.53	0.10	0.18
5	A'	349	335	0.55	4.57	0.24	0.39
6	A'	172	165	0.03	3.83	0.50	0.67
7	A"	1229	1180	70.41	4.95	0.75	0.86
8	A"	717	688	189.69	4.58	0.75	0.86
9	A"	282	270	0.28	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.804	0.000
H2	-1.027	1.380	0.000
F3	0.996	1.633	0.000
Br4	-0.104	-0.299	1.585
Br5	-0.104	-0.299	-1.585

	C1	H2	F3	Br4	Br5
C1		1.0874	1.3782	1.9310	1.9310
H2	1.0874		2.0394	2.4861	2.4861
F3	1.3782	2.0394		2.7307	2.7307
Br4	1.9310	2.4861	2.7307		3.1699
Br5	1.9310	2.4861	2.7307	3.1699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.066	H2	C1	Br4	107.595
H2	C1	Br5	107.595	F3	C1	Br4	110.098
F3	C1	Br5	110.098	Br4	C1	Br5	110.332

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBE1PBE/3-21G*

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	-0.030
2	H	0.297
3	F	-0.257
4	Br	-0.005
5	Br	-0.005

	x	y	z	Total
	-1.272	0.293	0.000	1.305
CHELPG
AIM
ESP

	x	y	z
x	4.075	0.191	0.000
y	0.191	5.159	0.000
z	0.000	0.000	8.230

<r²>	251.580
(<r²>)^1/2	15.861

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)