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	hartrees
Energy at 0K	-2699.543143
Energy at 298.15K	-2699.548533
HF Energy	-2699.460351
Nuclear repulsion energy	159.818061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3153	19.99
2	A'	1572	1572	0.75
3	A'	1378	1378	65.51
4	A'	1096	1096	130.06
5	A'	607	607	61.99
6	A'	284	284	1.23
7	A"	3231	3231	16.14
8	A"	1261	1261	1.47
9	A"	947	947	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.529	-1.166	0.000
F2	-0.600	-1.981	0.000
Br3	0.000	0.784	0.000
H4	1.115	-1.309	0.902
H5	1.115	-1.309	-0.902

	C1	F2	Br3	H4	H5
C1		1.3928	2.0205	1.0851	1.0851
F2	1.3928		2.8295	2.0511	2.0511
Br3	2.0205	2.8295		2.5374	2.5374
H4	1.0851	2.0511	2.5374		1.8038
H5	1.0851	2.0511	2.5374	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.640	F2	C1	H4	111.138
F2	C1	H5	111.138	Br3	C1	H4	105.597
Br3	C1	H5	105.597	H4	C1	H5	112.446

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

using model chemistry: B2PLYP/3-21G

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	-0.227
2	F	-0.279
3	Br	0.023
4	H	0.241
5	H	0.241

	x	y	z	Total
	1.920	-0.679	0.000	2.036
CHELPG
AIM
ESP

	x	y	z
x	2.195	-0.614	0.000
y	-0.614	5.253	0.000
z	0.000	0.000	1.928

<r²>	95.816
(<r²>)^1/2	9.789

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

using model chemistry: B2PLYP/3-21G

States and conformations

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