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	hartrees
Energy at 0K	-2713.318436
Energy at 298.15K	-2713.323844
HF Energy	-2713.318436
Nuclear repulsion energy	163.527553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3009	12.76
2	A'	1451	1408	0.51
3	A'	1304	1266	36.56
4	A'	1048	1017	194.44
5	A'	626	607	73.16
6	A'	304	295	0.35
7	A"	3195	3100	1.89
8	A"	1222	1186	2.38
9	A"	927	899	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.523	-1.126	0.000
F2	-0.592	-1.928	0.000
Br3	0.000	0.763	0.000
H4	1.094	-1.304	0.916
H5	1.094	-1.304	-0.916

	C1	F2	Br3	H4	H5
C1		1.3735	1.9609	1.0937	1.0937
F2	1.3735		2.7557	2.0180	2.0180
Br3	1.9609	2.7557		2.5117	2.5117
H4	1.0937	2.0180	2.5117		1.8316
H5	1.0937	2.0180	2.5117	1.8316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.221	F2	C1	H4	109.229
F2	C1	H5	109.229	Br3	C1	H4	107.188
Br3	C1	H5	107.188	H4	C1	H5	113.733

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

using model chemistry: B3LYPultrafine/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	0.675
2	F	-0.368
3	Br	0.182
4	H	-0.245
5	H	-0.245

	x	y	z	Total
	1.719	-0.627	0.000	1.830
CHELPG
AIM
ESP

	x	y	z
x	4.930	-0.314	0.000
y	-0.314	6.957	0.000
z	0.000	0.000	4.647

<r²>	92.410
(<r²>)^1/2	9.613

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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