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	hartrees
Energy at 0K	-2710.977719
Energy at 298.15K	-2710.983265
HF Energy	-2710.977719
Nuclear repulsion energy	166.394287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	2973	19.19
2	A'	1630	1484	0.40
3	A'	1466	1335	68.56
4	A'	1203	1095	221.27
5	A'	695	632	83.50
6	A'	340	310	0.52
7	A"	3347	3047	3.73
8	A"	1367	1245	4.38
9	A"	1030	937	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.509	-1.117	0.000
F2	-0.579	-1.891	0.000
Br3	0.000	0.751	0.000
H4	1.079	-1.291	0.894
H5	1.079	-1.291	-0.894

	C1	F2	Br3	H4	H5
C1		1.3353	1.9362	1.0745	1.0745
F2	1.3353		2.7053	1.9768	1.9768
Br3	1.9362	2.7053		2.4766	2.4766
H4	1.0745	1.9768	2.4766		1.7883
H5	1.0745	1.9768	2.4766	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.214	F2	C1	H4	109.762
F2	C1	H5	109.762	Br3	C1	H4	107.195
Br3	C1	H5	107.195	H4	C1	H5	112.644

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

using model chemistry: HF/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	-0.058
2	F	-0.410
3	Br	-0.111
4	H	0.290
5	H	0.290

	x	y	z	Total
	1.816	-0.797	0.000	1.983
CHELPG
AIM
ESP

	x	y	z
x	4.757	-0.349	0.000
y	-0.349	6.445	0.000
z	0.000	0.000	4.533

<r²>	89.829
(<r²>)^1/2	9.478

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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