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	hartrees
Energy at 0K	-2713.309191
Energy at 298.15K	-2713.314652
HF Energy	-2713.309191
Nuclear repulsion energy	165.037261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3122	24.67
2	A'	1518	1518	0.83
3	A'	1375	1375	68.48
4	A'	1110	1110	204.97
5	A'	660	660	72.10
6	A'	319	319	0.53
7	A"	3208	3208	11.64
8	A"	1281	1281	3.80
9	A"	954	954	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.512	-1.117	0.000
F2	-0.583	-1.913	0.000
Br3	0.000	0.757	0.000
H4	1.088	-1.293	0.905
H5	1.088	-1.293	-0.905

	C1	F2	Br3	H4	H5
C1		1.3540	1.9430	1.0875	1.0875
F2	1.3540		2.7336	1.9996	1.9996
Br3	1.9430	2.7336		2.4916	2.4916
H4	1.0875	1.9996	2.4916		1.8101
H5	1.0875	1.9996	2.4916	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.750	F2	C1	H4	109.484
F2	C1	H5	109.484	Br3	C1	H4	107.211
Br3	C1	H5	107.211	H4	C1	H5	112.666

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

using model chemistry: wB97X-D/6-311G*

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	-0.221
2	F	-0.219
3	Br	-0.057
4	H	0.248
5	H	0.248

	x	y	z	Total
	1.793	-0.666	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	3.168	-0.522	0.000
y	-0.522	5.559	0.000
z	0.000	0.000	2.952

<r²>	90.841
(<r²>)^1/2	9.531

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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