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	hartrees
Energy at 0K	-2712.736084
Energy at 298.15K	-2712.741453
HF Energy	-2712.736084
Nuclear repulsion energy	162.838040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3001	2983	19.27
2	A'	1420	1411	1.04
3	A'	1258	1251	46.22
4	A'	1080	1074	189.65
5	A'	601	597	69.05
6	A'	295	293	0.68
7	A"	3088	3070	10.35
8	A"	1188	1181	2.71
9	A"	893	888	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.137	0.000
F2	-0.588	-1.942	0.000
Br3	0.000	0.768	0.000
H4	1.105	-1.293	0.922
H5	1.105	-1.293	-0.922

	C1	F2	Br3	H4	H5
C1		1.3637	1.9726	1.1070	1.1070
F2	1.3637		2.7733	2.0340	2.0340
Br3	1.9726	2.7733		2.5139	2.5139
H4	1.1070	2.0340	2.5139		1.8439
H5	1.1070	2.0340	2.5139	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.140	F2	C1	H4	110.391
F2	C1	H5	110.391	Br3	C1	H4	105.991
Br3	C1	H5	105.991	H4	C1	H5	112.784

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.097
2	F	-0.155
3	Br	-0.110
4	H	0.084
5	H	0.084

	x	y	z	Total
	1.503	-0.800	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	3.219	-0.498	0.000
y	-0.498	5.712	0.000
z	0.000	0.000	3.003

<r²>	92.656
(<r²>)^1/2	9.626

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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