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	hartrees
Energy at 0K	-2682.715591
Energy at 298.15K	-2682.721005
HF Energy	-2682.686077
Nuclear repulsion energy	161.901563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3281	8.08
2	A'	1664	1664	0.46
3	A'	1453	1453	60.51
4	A'	1224	1224	45.78
5	A'	727	727	29.80
6	A'	333	333	1.62
7	A"	3391	3391	7.55
8	A"	1319	1319	2.83
9	A"	999	999	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-1.120	0.000
F2	-0.594	-1.968	0.000
Br3	0.000	0.772	0.000
H4	1.138	-1.298	0.907
H5	1.138	-1.298	-0.907

	C1	F2	Br3	H4	H5
C1		1.3922	1.9602	1.1165	1.1165
F2	1.3922		2.8036	2.0659	2.0659
Br3	1.9602	2.8036		2.5304	2.5304
H4	1.1165	2.0659	2.5304		1.8134
H5	1.1165	2.0659	2.5304	1.8134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	112.391	F2	C1	H4	110.391
F2	C1	H5	110.391	Br3	C1	H4	107.463
Br3	C1	H5	107.463	H4	C1	H5	108.600

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

using model chemistry: B2PLYP/STO-3G

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	-0.051
2	F	-0.083
3	Br	-0.038
4	H	0.086
5	H	0.086

	x	y	z	Total
	1.068	-0.959	0.000	1.436
CHELPG
AIM
ESP

	x	y	z
x	1.176	-0.311	0.000
y	-0.311	3.153	0.000
z	0.000	0.000	0.908

<r²>	92.214
(<r²>)^1/2	9.603

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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