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	hartrees
Energy at 0K	-2710.655400
Energy at 298.15K	-2710.660801
HF Energy	-2710.655400
Nuclear repulsion energy	161.792081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3172	14.88
2	A'	1523	1523	0.41
3	A'	1370	1370	46.68
4	A'	1058	1058	147.81
5	A'	619	619	70.93
6	A'	298	298	1.11
7	A"	3273	3273	7.81
8	A"	1242	1242	2.06
9	A"	943	943	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.535	-1.134	0.000
F2	-0.602	-1.954	0.000
Br3	0.000	0.771	0.000
H4	1.104	-1.302	0.909
H5	1.104	-1.302	-0.909

	C1	F2	Br3	H4	H5
C1		1.4016	1.9789	1.0855	1.0855
F2	1.4016		2.7906	2.0401	2.0401
Br3	1.9789	2.7906		2.5189	2.5189
H4	1.0855	2.0401	2.5189		1.8176
H5	1.0855	2.0401	2.5189	1.8176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.103	F2	C1	H4	109.561
F2	C1	H5	109.561	Br3	C1	H4	106.919
Br3	C1	H5	106.919	H4	C1	H5	113.690

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

using model chemistry: wB97X-D/6-31G

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	-0.197
2	F	-0.309
3	Br	0.042
4	H	0.232
5	H	0.232

	x	y	z	Total
	2.220	-0.580	0.000	2.294
CHELPG
AIM
ESP

	x	y	z
x	2.367	-0.594	0.000
y	-0.594	5.297	0.000
z	0.000	0.000	2.079

<r²>	93.828
(<r²>)^1/2	9.686

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

using model chemistry: wB97X-D/6-31G

States and conformations

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