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	hartrees
Energy at 0K	-2714.535736
Energy at 298.15K	-2714.541093
HF Energy	-2714.535736
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3039	16.78
2	A'	1419	1419	0.29
3	A'	1271	1271	35.24
4	A'	1012	1012	198.45
5	A'	589	589	79.29
6	A'	292	292	0.43
7	A"	3137	3137	4.51
8	A"	1195	1195	2.11
9	A"	906	906	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.134	0.000
F2	-0.593	-1.944	0.000
Br3	0.000	0.769	0.000
H4	1.096	-1.306	0.922
H5	1.096	-1.306	-0.922

	C1	F2	Br3	H4	H5
C1		1.3790	1.9737	1.0980	1.0980
F2	1.3790		2.7764	2.0264	2.0264
Br3	1.9737	2.7764		2.5206	2.5206
H4	1.0980	2.0264	2.5206		1.8431
H5	1.0980	2.0264	2.5206	1.8431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.555	F2	C1	H4	109.262
F2	C1	H5	109.262	Br3	C1	H4	106.789
Br3	C1	H5	106.789	H4	C1	H5	114.129

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

using model chemistry: B97D3/aug-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	0.573
2	F	-0.358
3	Br	0.167
4	H	-0.191
5	H	-0.191

	x	y	z	Total
	1.652	-0.704	0.000	1.796
CHELPG
AIM
ESP

	x	y	z
x	5.065	-0.293	0.000
y	-0.293	7.191	0.000
z	0.000	0.000	4.782

<r²>	93.238
(<r²>)^1/2	9.656

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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