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	hartrees
Energy at 0K	-2712.722433
Energy at 298.15K	-2712.727868
HF Energy	-2712.573185
Nuclear repulsion energy	163.994380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2987	20.36
2	A'	1492	1429	0.80
3	A'	1333	1277	61.70
4	A'	1110	1063	190.68
5	A'	637	610	68.83
6	A'	309	296	0.50
7	A"	3209	3073	9.20
8	A"	1247	1194	3.77
9	A"	939	900	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-1.127	0.000
F2	-0.587	-1.925	0.000
Br3	0.000	0.762	0.000
H4	1.099	-1.291	0.912
H5	1.099	-1.291	-0.912

	C1	F2	Br3	H4	H5
C1		1.3595	1.9576	1.0963	1.0963
F2	1.3595		2.7508	2.0186	2.0186
Br3	1.9576	2.7508		2.5014	2.5014
H4	1.0963	2.0186	2.5014		1.8249
H5	1.0963	2.0186	2.5014	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.757	F2	C1	H4	110.104
F2	C1	H5	110.104	Br3	C1	H4	106.553
Br3	C1	H5	106.553	H4	C1	H5	112.666

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

using model chemistry: B2PLYP/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	0.166
2	F	-0.205
3	Br	-0.115
4	H	0.077
5	H	0.077

	x	y	z	Total
	1.661	-0.701	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	3.106	-0.511	0.000
y	-0.511	5.471	0.000
z	0.000	0.000	2.890

<r²>	91.686
(<r²>)^1/2	9.575

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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