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	hartrees
Energy at 0K	-5281.181811
Energy at 298.15K
HF Energy	-5281.181811
Nuclear repulsion energy	484.609213

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'	3197	3054	0.02	74.25	0.24	0.39
2	A'	1317	1258	15.58	4.79	0.61	0.76
3	A'	1111	1062	196.11	1.82	0.65	0.79
4	A'	636	608	25.78	13.05	0.06	0.11
5	A'	365	349	0.23	4.71	0.14	0.25
6	A'	177	169	0.00	3.08	0.47	0.64
7	A"	1212	1158	85.09	2.59	0.75	0.86
8	A"	714	682	205.40	4.78	0.75	0.86
9	A"	302	288	0.01	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.791	0.000
H2	-1.003	1.403	0.000
F3	0.989	1.581	0.000
Br4	-0.104	-0.291	1.591
Br5	-0.104	-0.291	-1.591

	C1	H2	F3	Br4	Br5
C1		1.0881	1.3484	1.9238	1.9238
H2	1.0881		2.0002	2.4919	2.4919
F3	1.3484	2.0002		2.6885	2.6885
Br4	1.9238	2.4919	2.6885		3.1820
Br5	1.9238	2.4919	2.6885	3.1820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.889	H2	C1	Br4	108.441
H2	C1	Br5	108.441	F3	C1	Br4	109.233
F3	C1	Br5	109.233	Br4	C1	Br5	111.586

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: PBE1PBE/6-31+G**

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	-0.017
2	H	0.226
3	F	-0.165
4	Br	-0.022
5	Br	-0.022

	x	y	z	Total
	-1.194	0.395	0.000	1.257
CHELPG
AIM
ESP

	x	y	z
x	5.840	0.217	0.000
y	0.217	6.710	0.000
z	0.000	0.000	9.989

<r²>	251.568
(<r²>)^1/2	15.861

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)