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	hartrees
Energy at 0K	-2713.419600
Energy at 298.15K	-2713.425063
HF Energy	-2713.419600
Nuclear repulsion energy	165.411769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2980	13.97
2	A'	1494	1430	1.18
3	A'	1349	1291	40.40
4	A'	1101	1053	195.30
5	A'	663	634	66.54
6	A'	318	304	0.49
7	A"	3198	3059	2.31
8	A"	1263	1209	2.59
9	A"	941	901	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.113	0.000
F2	-0.584	-1.908	0.000
Br3	0.000	0.755	0.000
H4	1.087	-1.287	0.904
H5	1.087	-1.287	-0.904

	C1	F2	Br3	H4	H5
C1		1.3549	1.9370	1.0856	1.0856
F2	1.3549		2.7267	1.9992	1.9992
Br3	1.9370	2.7267		2.4842	2.4842
H4	1.0856	1.9992	2.4842		1.8089
H5	1.0856	1.9992	2.4842	1.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.605	F2	C1	H4	109.513
F2	C1	H5	109.513	Br3	C1	H4	107.159
Br3	C1	H5	107.159	H4	C1	H5	112.849

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

using model chemistry: wB97X-D/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	-0.069
2	F	-0.363
3	Br	-0.062
4	H	0.247
5	H	0.247

	x	y	z	Total
	1.648	-0.634	0.000	1.766
CHELPG
AIM
ESP

	x	y	z
x	5.095	-0.277	0.000
y	-0.277	6.832	0.000
z	0.000	0.000	4.853

<r²>	90.573
(<r²>)^1/2	9.517

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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