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	hartrees
Energy at 0K	-2712.948021
Energy at 298.15K	-2712.953477
HF Energy	-2712.948021
Nuclear repulsion energy	165.412414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2984	16.00
2	A'	1496	1438	0.60
3	A'	1336	1284	42.31
4	A'	1119	1076	192.23
5	A'	653	628	66.72
6	A'	315	303	0.41
7	A"	3188	3064	4.73
8	A"	1255	1206	2.65
9	A"	946	909	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-1.116	0.000
F2	-0.582	-1.909	0.000
Br3	0.000	0.755	0.000
H4	1.089	-1.282	0.905
H5	1.089	-1.282	-0.905

	C1	F2	Br3	H4	H5
C1		1.3504	1.9394	1.0869	1.0869
F2	1.3504		2.7270	2.0013	2.0013
Br3	1.9394	2.7270		2.4810	2.4810
H4	1.0869	2.0013	2.4810		1.8102
H5	1.0869	2.0013	2.4810	1.8102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.702	F2	C1	H4	109.926
F2	C1	H5	109.926	Br3	C1	H4	106.720
Br3	C1	H5	106.720	H4	C1	H5	112.763

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.126
2	F	-0.177
3	Br	-0.120
4	H	0.086
5	H	0.086

	x	y	z	Total
	1.623	-0.722	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	3.947	-0.441	0.000
y	-0.441	6.164	0.000
z	0.000	0.000	3.719

<r²>	90.508
(<r²>)^1/2	9.514

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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