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	hartrees
Energy at 0K	-2712.959195
Energy at 298.15K	-2712.964655
HF Energy	-2712.959195
Nuclear repulsion energy	165.627236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2985	13.18
2	A'	1489	1432	0.90
3	A'	1333	1281	35.92
4	A'	1111	1068	193.11
5	A'	660	634	66.39
6	A'	317	305	0.44
7	A"	3186	3064	2.07
8	A"	1251	1203	2.40
9	A"	945	909	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-1.111	0.000
F2	-0.583	-1.906	0.000
Br3	0.000	0.754	0.000
H4	1.088	-1.282	0.906
H5	1.088	-1.282	-0.906

	C1	F2	Br3	H4	H5
C1		1.3527	1.9341	1.0872	1.0872
F2	1.3527		2.7231	2.0007	2.0007
Br3	1.9341	2.7231		2.4800	2.4800
H4	1.0872	2.0007	2.4800		1.8114
H5	1.0872	2.0007	2.4800	1.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.642	F2	C1	H4	109.689
F2	C1	H5	109.689	Br3	C1	H4	106.969
Br3	C1	H5	106.969	H4	C1	H5	112.824

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

using model chemistry: PBE1PBE/aug-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	-0.099
2	F	-0.338
3	Br	-0.061
4	H	0.249
5	H	0.249

	x	y	z	Total
	1.629	-0.649	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	5.066	-0.287	0.000
y	-0.287	6.842	0.000
z	0.000	0.000	4.814

<r²>	90.412
(<r²>)^1/2	9.509

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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