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	hartrees
Energy at 0K	-2713.389261
Energy at 298.15K	-2713.394678
HF Energy	-2713.389261
Nuclear repulsion energy	164.104991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2981	14.93
2	A'	1495	1439	0.37
3	A'	1332	1283	43.95
4	A'	1075	1035	195.19
5	A'	625	601	71.33
6	A'	306	295	0.36
7	A"	3180	3061	4.19
8	A"	1248	1201	2.73
9	A"	938	903	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.131	0.000
F2	-0.584	-1.928	0.000
Br3	0.000	0.764	0.000
H4	1.092	-1.297	0.903
H5	1.092	-1.297	-0.903

	C1	F2	Br3	H4	H5
C1		1.3563	1.9626	1.0860	1.0860
F2	1.3563		2.7549	2.0060	2.0060
Br3	1.9626	2.7549		2.5013	2.5013
H4	1.0860	2.0060	2.5013		1.8065
H5	1.0860	2.0060	2.5013	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.883	F2	C1	H4	109.953
F2	C1	H5	109.953	Br3	C1	H4	106.705
Br3	C1	H5	106.705	H4	C1	H5	112.561

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

using model chemistry: B3LYP/Def2TZVPP

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	0.019
2	F	-0.199
3	Br	-0.109
4	H	0.144
5	H	0.144

	x	y	z	Total
	1.666	-0.670	0.000	1.796
CHELPG
AIM
ESP

	x	y	z
x	4.319	-0.406	0.000
y	-0.406	6.473	0.000
z	0.000	0.000	4.044

<r²>	91.860
(<r²>)^1/2	9.584

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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