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	hartrees
Energy at 0K	-2700.408425
Energy at 298.15K	-2700.413863
HF Energy	-2700.408425
Nuclear repulsion energy	163.416310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2979	18.50
2	A'	1557	1476	0.15
3	A'	1389	1317	46.37
4	A'	1097	1040	115.09
5	A'	660	625	60.24
6	A'	301	285	0.85
7	A"	3217	3049	11.99
8	A"	1264	1198	0.93
9	A"	963	912	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.521	-1.112	0.000
F2	-0.594	-1.946	0.000
Br3	0.000	0.763	0.000
H4	1.112	-1.268	0.900
H5	1.112	-1.268	-0.900

	C1	F2	Br3	H4	H5
C1		1.3922	1.9463	1.0883	1.0883
F2	1.3922		2.7736	2.0445	2.0445
Br3	1.9463	2.7736		2.4846	2.4846
H4	1.0883	2.0445	2.4846		1.8009
H5	1.0883	2.0445	2.4846	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.279	F2	C1	H4	110.420
F2	C1	H5	110.420	Br3	C1	H4	106.466
Br3	C1	H5	106.466	H4	C1	H5	111.667

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

using model chemistry: wB97X-D/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	-0.140
2	F	-0.286
3	Br	-0.079
4	H	0.252
5	H	0.252

	x	y	z	Total
	1.843	-0.442	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	3.027	-0.404	0.000
y	-0.404	5.062	0.000
z	0.000	0.000	2.830

<r²>	92.079
(<r²>)^1/2	9.596

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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