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	hartrees
Energy at 0K	-2710.228799
Energy at 298.15K	-2710.234229
HF Energy	-2710.093021
Nuclear repulsion energy	163.960636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2994	19.06
2	A'	1551	1472	0.57
3	A'	1373	1303	76.19
4	A'	1127	1070	171.15
5	A'	634	602	70.14
6	A'	307	292	0.48
7	A"	3241	3076	10.34
8	A"	1274	1209	2.88
9	A"	959	910	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.516	-1.130	0.000
F2	-0.587	-1.925	0.000
Br3	0.000	0.762	0.000
H4	1.095	-1.293	0.906
H5	1.095	-1.293	-0.906

	C1	F2	Br3	H4	H5
C1		1.3601	1.9613	1.0872	1.0872
F2	1.3601		2.7507	2.0125	2.0125
Br3	1.9613	2.7507		2.4988	2.4988
H4	1.0872	2.0125	2.4988		1.8113
H5	1.0872	2.0125	2.4988	1.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.521	F2	C1	H4	110.136
F2	C1	H5	110.136	Br3	C1	H4	106.556
Br3	C1	H5	106.556	H4	C1	H5	112.819

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

using model chemistry: B2PLYP/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	0.032
2	F	-0.276
3	Br	-0.140
4	H	0.192
5	H	0.192

	x	y	z	Total
	1.661	-0.814	0.000	1.850
CHELPG
AIM
ESP

	x	y	z
x	3.439	-0.427	0.000
y	-0.427	5.493	0.000
z	0.000	0.000	3.278

<r²>	91.632
(<r²>)^1/2	9.572

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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