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	hartrees
Energy at 0K	-2710.119298
Energy at 298.15K	-2710.124612
HF Energy	-2710.119298
Nuclear repulsion energy	159.286197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3022	15.68
2	A'	1469	1448	0.26
3	A'	1294	1276	39.54
4	A'	1019	1005	148.91
5	A'	569	561	73.32
6	A'	276	272	1.27
7	A"	3164	3120	12.37
8	A"	1183	1167	1.50
9	A"	903	890	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.536	-1.161	0.000
F2	-0.604	-1.989	0.000
Br3	0.000	0.785	0.000
H4	1.113	-1.312	0.920
H5	1.113	-1.312	-0.920

	C1	F2	Br3	H4	H5
C1		1.4094	2.0184	1.0960	1.0960
F2	1.4094		2.8396	2.0621	2.0621
Br3	2.0184	2.8396		2.5459	2.5459
H4	1.0960	2.0621	2.5459		1.8392
H5	1.0960	2.0621	2.5459	1.8392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.611	F2	C1	H4	110.163
F2	C1	H5	110.163	Br3	C1	H4	105.822
Br3	C1	H5	105.822	H4	C1	H5	114.080

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

using model chemistry: PBEPBE/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	-0.209
2	F	-0.258
3	Br	0.023
4	H	0.222
5	H	0.222

	x	y	z	Total
	1.986	-0.734	0.000	2.118
CHELPG
AIM
ESP

	x	y	z
x	2.466	-0.539	0.000
y	-0.539	5.613	0.000
z	0.000	0.000	2.152

<r²>	96.324
(<r²>)^1/2	9.814

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

using model chemistry: PBEPBE/6-31G

States and conformations

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