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	hartrees
Energy at 0K	-2708.165606
Energy at 298.15K	-2708.171079
HF Energy	-2708.165606
Nuclear repulsion energy	162.828839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3023	14.50
2	A'	1640	1481	0.79
3	A'	1467	1324	82.01
4	A'	1141	1030	175.65
5	A'	644	581	88.97
6	A'	315	285	1.24
7	A"	3454	3119	3.93
8	A"	1336	1207	4.23
9	A"	1010	912	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.536	-1.135	0.000
F2	-0.600	-1.933	0.000
Br3	0.000	0.766	0.000
H4	1.092	-1.309	0.897
H5	1.092	-1.309	-0.897

	C1	F2	Br3	H4	H5
C1		1.3884	1.9755	1.0699	1.0699
F2	1.3884		2.7650	2.0147	2.0147
Br3	1.9755	2.7650		2.5109	2.5109
H4	1.0699	2.0147	2.5109		1.7947
H5	1.0699	2.0147	2.5109	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	109.318	F2	C1	H4	109.396
F2	C1	H5	109.396	Br3	C1	H4	107.302
Br3	C1	H5	107.302	H4	C1	H5	114.012

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

using model chemistry: HF/6-31G

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	-0.088
2	F	-0.407
3	Br	0.030
4	H	0.233
5	H	0.233

	x	y	z	Total
	2.559	-0.572	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	2.266	-0.703	0.000
y	-0.703	5.264	0.000
z	0.000	0.000	1.983

<r²>	93.095
(<r²>)^1/2	9.649

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

using model chemistry: HF/6-31G

States and conformations

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