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	hartrees
Energy at 0K	-5261.670424
Energy at 298.15K
HF Energy	-5261.670424
Nuclear repulsion energy	470.338768

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'	3211	3065	5.43	91.66	0.26	0.41
2	A'	1332	1272	15.49	8.57	0.75	0.86
3	A'	1131	1080	150.48	1.78	0.69	0.82
4	A'	602	574	27.71	12.09	0.19	0.32
5	A'	336	321	1.84	6.39	0.30	0.46
6	A'	166	158	0.10	7.21	0.56	0.72
7	A"	1222	1166	89.15	7.81	0.75	0.86
8	A"	691	660	215.84	6.61	0.75	0.86
9	A"	281	268	0.09	3.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.805	0.000
H2	-1.030	1.369	0.000
F3	0.989	1.635	0.000
Br4	-0.104	-0.299	1.646
Br5	-0.104	-0.299	-1.646

	C1	H2	F3	Br4	Br5
C1		1.0844	1.3724	1.9823	1.9823
H2	1.0844		2.0371	2.5199	2.5199
F3	1.3724	2.0371		2.7651	2.7651
Br4	1.9823	2.5199	2.7651		3.2928
Br5	1.9823	2.5199	2.7651	3.2928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	111.484	H2	C1	Br4	106.822
H2	C1	Br5	106.822	F3	C1	Br4	109.684
F3	C1	Br5	109.684	Br4	C1	Br5	112.307

All results from a given calculation for CHBr₂F (dibromofluoromethane)

using model chemistry: mPW1PW91/3-21G

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	-0.348
2	H	0.323
3	F	-0.243
4	Br	0.134
5	Br	0.134

	x	y	z	Total
	-1.389	0.498	0.000	1.476
CHELPG
AIM
ESP

	x	y	z
x	2.452	0.234	0.000
y	0.234	4.064	0.000
z	0.000	0.000	8.202

<r²>	265.869
(<r²>)^1/2	16.305

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CHBr₂F (dibromofluoromethane)