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	hartrees
Energy at 0K	-2713.416077
Energy at 298.15K	-2713.421542
HF Energy	-2713.416077
Nuclear repulsion energy	165.378928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2978	16.45
2	A'	1499	1433	0.82
3	A'	1353	1293	46.58
4	A'	1114	1065	194.50
5	A'	661	632	66.58
6	A'	318	304	0.46
7	A"	3199	3058	4.71
8	A"	1267	1211	2.88
9	A"	943	902	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-1.115	0.000
F2	-0.583	-1.909	0.000
Br3	0.000	0.756	0.000
H4	1.088	-1.285	0.904
H5	1.088	-1.285	-0.904

	C1	F2	Br3	H4	H5
C1		1.3517	1.9394	1.0857	1.0857
F2	1.3517		2.7275	1.9993	1.9993
Br3	1.9394	2.7275		2.4832	2.4832
H4	1.0857	1.9993	2.4832		1.8082
H5	1.0857	1.9993	2.4832	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.668	F2	C1	H4	109.743
F2	C1	H5	109.743	Br3	C1	H4	106.929
Br3	C1	H5	106.929	H4	C1	H5	112.766

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.163
2	F	-0.185
3	Br	-0.124
4	H	0.073
5	H	0.073

	x	y	z	Total
	1.649	-0.704	0.000	1.793
CHELPG
AIM
ESP

	x	y	z
x	3.932	-0.437	0.000
y	-0.437	6.131	0.000
z	0.000	0.000	3.702

<r²>	90.503
(<r²>)^1/2	9.513

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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