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	hartrees
Energy at 0K	-2713.306687
Energy at 298.15K	-2713.312139
HF Energy	-2713.306687
Nuclear repulsion energy	164.940785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2982	14.10
2	A'	1462	1400	0.84
3	A'	1327	1271	38.92
4	A'	1079	1033	194.52
5	A'	662	634	68.56
6	A'	316	302	0.52
7	A"	3209	3072	1.97
8	A"	1242	1189	2.54
9	A"	935	895	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.519	-1.112	0.000
F2	-0.589	-1.911	0.000
Br3	0.000	0.756	0.000
H4	1.093	-1.293	0.913
H5	1.093	-1.293	-0.913

	C1	F2	Br3	H4	H5
C1		1.3662	1.9388	1.0940	1.0940
F2	1.3662		2.7310	2.0114	2.0114
Br3	1.9388	2.7310		2.4959	2.4959
H4	1.0940	2.0114	2.4959		1.8270
H5	1.0940	2.0114	2.4959	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.246	F2	C1	H4	109.191
F2	C1	H5	109.191	Br3	C1	H4	107.474
Br3	C1	H5	107.474	H4	C1	H5	113.230

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

using model chemistry: wB97X-D/aug-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	0.425
2	F	-0.368
3	Br	0.200
4	H	-0.129
5	H	-0.129

	x	y	z	Total
	1.719	-0.638	0.000	1.834
CHELPG
AIM
ESP

	x	y	z
x	4.847	-0.309	0.000
y	-0.309	6.727	0.000
z	0.000	0.000	4.580

<r²>	90.943
(<r²>)^1/2	9.536

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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