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	hartrees
Energy at 0K	-2713.369386
Energy at 298.15K	-2713.374846
HF Energy	-2713.369386
Nuclear repulsion energy	164.915717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2981	16.81
2	A'	1502	1434	1.31
3	A'	1358	1297	60.20
4	A'	1101	1052	214.66
5	A'	657	628	72.27
6	A'	319	304	0.52
7	A"	3207	3063	5.10
8	A"	1268	1211	2.89
9	A"	942	900	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-1.118	0.000
F2	-0.583	-1.917	0.000
Br3	0.000	0.758	0.000
H4	1.088	-1.289	0.905
H5	1.088	-1.289	-0.905

	C1	F2	Br3	H4	H5
C1		1.3551	1.9442	1.0868	1.0868
F2	1.3551		2.7375	2.0013	2.0013
Br3	1.9442	2.7375		2.4886	2.4886
H4	1.0868	2.0013	2.4886		1.8106
H5	1.0868	2.0013	2.4886	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.878	F2	C1	H4	109.600
F2	C1	H5	109.600	Br3	C1	H4	106.948
Br3	C1	H5	106.948	H4	C1	H5	112.821

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

using model chemistry: wB97X-D/TZVP

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	0.029
2	F	-0.193
3	Br	-0.119
4	H	0.142
5	H	0.142

	x	y	z	Total
	1.814	-0.620	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	3.562	-0.487	0.000
y	-0.487	5.920	0.000
z	0.000	0.000	3.324

<r²>	91.078
(<r²>)^1/2	9.543

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

using model chemistry: wB97X-D/TZVP

States and conformations

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