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	hartrees
Energy at 0K	-2681.261773
Energy at 298.15K	-2681.267298
HF Energy	-2681.261773
Nuclear repulsion energy	164.671398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	2892	2.32
2	A'	1790	1462	0.58
3	A'	1585	1294	78.24
4	A'	1349	1101	24.93
5	A'	817	667	30.81
6	A'	361	295	2.38
7	A"	3662	2990	2.09
8	A"	1425	1163	3.68
9	A"	1077	879	4.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.100	0.000
F2	-0.590	-1.927	0.000
Br3	0.000	0.758	0.000
H4	1.124	-1.289	0.892
H5	1.124	-1.289	-0.892

	C1	F2	Br3	H4	H5
C1		1.3762	1.9261	1.0996	1.0996
F2	1.3762		2.7488	2.0343	2.0343
Br3	1.9261	2.7488		2.4999	2.4999
H4	1.0996	2.0343	2.4999		1.7850
H5	1.0996	2.0343	2.4999	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.606	F2	C1	H4	110.010
F2	C1	H5	110.010	Br3	C1	H4	108.307
Br3	C1	H5	108.307	H4	C1	H5	108.520

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

using model chemistry: HF/STO-3G

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	-0.011
2	F	-0.127
3	Br	-0.033
4	H	0.086
5	H	0.086

	x	y	z	Total
	1.296	-0.867	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	1.132	-0.367	0.000
y	-0.367	2.914	0.000
z	0.000	0.000	0.891

<r²>	89.692
(<r²>)^1/2	9.471

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

using model chemistry: HF/STO-3G

States and conformations

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