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	hartrees
Energy at 0K	-2712.822511
Energy at 298.15K	-2712.827953
HF Energy	-2712.822511
Nuclear repulsion energy	164.842904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2989	18.03
2	A'	1474	1418	1.18
3	A'	1317	1267	53.16
4	A'	1131	1088	198.06
5	A'	645	621	68.69
6	A'	313	301	0.48
7	A"	3198	3076	7.39
8	A"	1238	1191	3.36
9	A"	933	897	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.120	0.000
F2	-0.584	-1.915	0.000
Br3	0.000	0.758	0.000
H4	1.097	-1.284	0.913
H5	1.097	-1.284	-0.913

	C1	F2	Br3	H4	H5
C1		1.3519	1.9462	1.0974	1.0974
F2	1.3519		2.7359	2.0140	2.0140
Br3	1.9462	2.7359		2.4907	2.4907
H4	1.0974	2.0140	2.4907		1.8255
H5	1.0974	2.0140	2.4907	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.815	F2	C1	H4	110.198
F2	C1	H5	110.198	Br3	C1	H4	106.477
Br3	C1	H5	106.477	H4	C1	H5	112.560

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.117
2	F	-0.191
3	Br	-0.113
4	H	0.093
5	H	0.093

	x	y	z	Total
	1.635	-0.735	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	3.128	-0.511	0.000
y	-0.511	5.459	0.000
z	0.000	0.000	2.923

<r²>	90.790
(<r²>)^1/2	9.528

All results from a given calculation for CH2BrF (Methane, bromofluoro-)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)