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	hartrees
Energy at 0K	-2699.804525
Energy at 298.15K	-2699.809943
HF Energy	-2699.691677
Nuclear repulsion energy	162.558463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	19.80
2	A'	1578	1578	0.38
3	A'	1388	1388	59.17
4	A'	1086	1086	109.32
5	A'	637	637	63.23
6	A'	294	294	0.79
7	A"	3211	3211	14.09
8	A"	1264	1264	1.38
9	A"	968	968	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.526	-1.122	0.000
F2	-0.598	-1.953	0.000
Br3	0.000	0.768	0.000
H4	1.114	-1.275	0.900
H5	1.114	-1.275	-0.900

	C1	F2	Br3	H4	H5
C1		1.3975	1.9617	1.0865	1.0865
F2	1.3975		2.7860	2.0498	2.0498
Br3	1.9617	2.7860		2.4951	2.4951
H4	1.0865	2.0498	2.4951		1.8006
H5	1.0865	2.0498	2.4951	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.953	F2	C1	H4	110.601
F2	C1	H5	110.601	Br3	C1	H4	106.304
Br3	C1	H5	106.304	H4	C1	H5	111.922

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	-0.082
2	F	-0.286
3	Br	-0.090
4	H	0.229
5	H	0.229

	x	y	z	Total
	1.821	-0.513	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	3.010	-0.394	0.000
y	-0.394	5.088	0.000
z	0.000	0.000	2.790

<r²>	92.930
(<r²>)^1/2	9.640

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-)