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	hartrees
Energy at 0K	-2710.393464
Energy at 298.15K	-2710.398918
HF Energy	-2710.393464
Nuclear repulsion energy	165.403392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2991	13.79
2	A'	1495	1428	0.21
3	A'	1352	1291	55.64
4	A'	1105	1056	204.69
5	A'	657	628	71.98
6	A'	317	303	0.55
7	A"	3220	3076	2.47
8	A"	1253	1197	2.78
9	A"	958	915	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	-1.108	0.000
F2	-0.586	-1.909	0.000
Br3	0.000	0.754	0.000
H4	1.090	-1.288	0.908
H5	1.090	-1.288	-0.908

	C1	F2	Br3	H4	H5
C1		1.3619	1.9319	1.0897	1.0897
F2	1.3619		2.7268	2.0048	2.0048
Br3	1.9319	2.7268		2.4864	2.4864
H4	1.0897	2.0048	2.4864		1.8167
H5	1.0897	2.0048	2.4864	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.567	F2	C1	H4	109.215
F2	C1	H5	109.215	Br3	C1	H4	107.448
Br3	C1	H5	107.448	H4	C1	H5	112.927

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.027
2	F	-0.239
3	Br	-0.120
4	H	0.193
5	H	0.193

	x	y	z	Total
	1.811	-0.586	0.000	1.904
CHELPG
AIM
ESP

	x	y	z
x	4.109	-0.341	0.000
y	-0.341	6.108	0.000
z	0.000	0.000	3.882

<r²>	90.668
(<r²>)^1/2	9.522

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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