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	hartrees
Energy at 0K	-2710.008868
Energy at 298.15K	-2710.014230
HF Energy	-2709.923807
Nuclear repulsion energy	160.240945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3174	14.61
2	A'	1531	1531	0.86
3	A'	1359	1359	56.29
4	A'	1031	1031	139.77
5	A'	592	592	69.89
6	A'	286	286	1.05
7	A"	3275	3275	8.42
8	A"	1228	1228	2.37
9	A"	937	937	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.541	-1.149	0.000
F2	-0.607	-1.973	0.000
Br3	0.000	0.779	0.000
H4	1.107	-1.315	0.910
H5	1.107	-1.315	-0.910

	C1	F2	Br3	H4	H5
C1		1.4132	2.0026	1.0848	1.0848
F2	1.4132		2.8185	2.0492	2.0492
Br3	2.0026	2.8185		2.5383	2.5383
H4	1.0848	2.0492	2.5383		1.8202
H5	1.0848	2.0492	2.5383	1.8202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.004	F2	C1	H4	109.536
F2	C1	H5	109.536	Br3	C1	H4	106.804
Br3	C1	H5	106.804	H4	C1	H5	114.055

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	-0.128
2	F	-0.318
3	Br	0.029
4	H	0.209
5	H	0.209

	x	y	z	Total
	2.200	-0.518	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	2.381	-0.595	0.000
y	-0.595	5.427	0.000
z	0.000	0.000	2.066

<r²>	95.486
(<r²>)^1/2	9.772

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-)