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	hartrees
Energy at 0K	-2700.175352
Energy at 298.15K	-2700.180731
HF Energy	-2700.175352
Nuclear repulsion energy	159.685285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3007	20.41
2	A'	1552	1497	0.29
3	A'	1357	1310	57.69
4	A'	1096	1057	137.97
5	A'	601	580	64.28
6	A'	282	273	1.27
7	A"	3194	3082	18.26
8	A"	1247	1203	1.33
9	A"	937	904	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.526	-1.169	0.000
F2	-0.598	-1.984	0.000
Br3	0.000	0.785	0.000
H4	1.115	-1.307	0.904
H5	1.115	-1.307	-0.904

	C1	F2	Br3	H4	H5
C1		1.3883	2.0240	1.0878	1.0878
F2	1.3883		2.8336	2.0521	2.0521
Br3	2.0240	2.8336		2.5371	2.5371
H4	1.0878	2.0521	2.5371		1.8079
H5	1.0878	2.0521	2.5371	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.905	F2	C1	H4	111.366
F2	C1	H5	111.366	Br3	C1	H4	105.232
Br3	C1	H5	105.232	H4	C1	H5	112.399

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

using model chemistry: B3LYP/3-21G

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	-0.250
2	F	-0.261
3	Br	0.021
4	H	0.245
5	H	0.245

	x	y	z	Total
	1.853	-0.770	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	2.217	-0.601	0.000
y	-0.601	5.282	0.000
z	0.000	0.000	1.958

<r²>	95.862
(<r²>)^1/2	9.791

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

using model chemistry: B3LYP/3-21G

States and conformations

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