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	hartrees
Energy at 0K	-2682.879323
Energy at 298.15K	-2682.884738
HF Energy	-2682.879323
Nuclear repulsion energy	162.328625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2890	8.16
2	A'	1650	1457	0.06
3	A'	1442	1273	53.56
4	A'	1235	1091	57.58
5	A'	725	640	33.31
6	A'	336	296	1.63
7	A"	3382	2986	6.97
8	A"	1313	1159	2.66
9	A"	997	880	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	-1.118	0.000
F2	-0.589	-1.966	0.000
Br3	0.000	0.771	0.000
H4	1.134	-1.289	0.906
H5	1.134	-1.289	-0.906

	C1	F2	Br3	H4	H5
C1		1.3848	1.9553	1.1156	1.1156
F2	1.3848		2.7991	2.0613	2.0613
Br3	1.9553	2.7991		2.5195	2.5195
H4	1.1156	2.0613	2.5195		1.8119
H5	1.1156	2.0613	2.5195	1.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	112.749	F2	C1	H4	110.588
F2	C1	H5	110.588	Br3	C1	H4	107.067
Br3	C1	H5	107.067	H4	C1	H5	108.599

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.078
2	F	-0.072
3	Br	-0.045
4	H	0.098
5	H	0.098

	x	y	z	Total
	1.059	-1.079	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	1.165	-0.284	0.000
y	-0.284	3.117	0.000
z	0.000	0.000	0.905

<r²>	91.816
(<r²>)^1/2	9.582

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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