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	hartrees
Energy at 0K	-2713.505443
Energy at 298.15K	-2713.510895
HF Energy	-2713.505443
Nuclear repulsion energy	164.949752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2977	16.09
2	A'	1503	1434	1.12
3	A'	1348	1286	56.72
4	A'	1111	1059	213.29
5	A'	648	618	73.61
6	A'	316	301	0.47
7	A"	3205	3058	4.84
8	A"	1262	1204	2.71
9	A"	945	902	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	-1.119	0.000
F2	-0.582	-1.917	0.000
Br3	0.000	0.758	0.000
H4	1.087	-1.286	0.905
H5	1.087	-1.286	-0.905

	C1	F2	Br3	H4	H5
C1		1.3526	1.9450	1.0863	1.0863
F2	1.3526		2.7377	2.0007	2.0007
Br3	1.9450	2.7377		2.4858	2.4858
H4	1.0863	2.0007	2.4858		1.8104
H5	1.0863	2.0007	2.4858	1.8104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.962	F2	C1	H4	109.752
F2	C1	H5	109.752	Br3	C1	H4	106.723
Br3	C1	H5	106.723	H4	C1	H5	112.866

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

using model chemistry: mPW1PW91/TZVP

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	0.023
2	F	-0.185
3	Br	-0.126
4	H	0.143
5	H	0.143

	x	y	z	Total
	1.792	-0.638	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	3.547	-0.484	0.000
y	-0.484	5.934	0.000
z	0.000	0.000	3.306

<r²>	91.045
(<r²>)^1/2	9.542

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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