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	hartrees
Energy at 0K	-2710.364958
Energy at 298.15K	-2710.370402
HF Energy	-2710.364958
Nuclear repulsion energy	165.065171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2980	19.13
2	A'	1532	1456	0.60
3	A'	1362	1294	68.05
4	A'	1158	1100	175.61
5	A'	647	615	68.30
6	A'	312	297	0.44
7	A"	3220	3060	10.21
8	A"	1270	1207	2.53
9	A"	954	907	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.120	0.000
F2	-0.583	-1.913	0.000
Br3	0.000	0.757	0.000
H4	1.093	-1.283	0.906
H5	1.093	-1.283	-0.906

	C1	F2	Br3	H4	H5
C1		1.3494	1.9454	1.0901	1.0901
F2	1.3494		2.7327	2.0067	2.0067
Br3	1.9454	2.7327		2.4856	2.4856
H4	1.0901	2.0067	2.4856		1.8123
H5	1.0901	2.0067	2.4856	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.771	F2	C1	H4	110.243
F2	C1	H5	110.243	Br3	C1	H4	106.505
Br3	C1	H5	106.505	H4	C1	H5	112.456

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

using model chemistry: PBE1PBE/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	-0.029
2	F	-0.259
3	Br	-0.131
4	H	0.209
5	H	0.209

	x	y	z	Total
	1.601	-0.824	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	3.466	-0.424	0.000
y	-0.424	5.457	0.000
z	0.000	0.000	3.320

<r²>	90.515
(<r²>)^1/2	9.514

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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