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	hartrees
Energy at 0K	-152.300992
Energy at 298.15K	-152.306331
HF Energy	-152.300992
Nuclear repulsion energy	56.497113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3022	24.13
2	A'	1471	1414	0.12
3	A'	1331	1280	45.91
4	A'	994	955	173.36
5	A'	590	567	67.90
6	A'	284	273	0.89
7	A"	3249	3123	13.19
8	A"	1203	1156	3.12
9	A"	926	890	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.542	-1.157	0.000
F2	-0.608	-1.992	0.000
Br3	0.000	0.787	0.000
H4	1.108	-1.332	0.914
H5	1.108	-1.332	-0.914

	C1	F2	Br3	H4	H5
C1		1.4207	2.0182	1.0896	1.0896
F2	1.4207		2.8443	2.0531	2.0531
Br3	2.0182	2.8443		2.5603	2.5603
H4	1.0896	2.0531	2.5603		1.8288
H5	1.0896	2.0531	2.5603	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.398	F2	C1	H4	109.032
F2	C1	H5	109.032	Br3	C1	H4	107.118
Br3	C1	H5	107.118	H4	C1	H5	114.102

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

using model chemistry: B3LYP/LANL2DZ

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	-0.280
2	F	-0.234
3	Br	-0.014
4	H	0.264
5	H	0.264

	x	y	z	Total
	2.342	-0.457	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	2.080	-0.675	0.000
y	-0.675	5.673	0.000
z	0.000	0.000	1.783

<r²>	77.527
(<r²>)^1/2	8.805

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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