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	hartrees
Energy at 0K	-2710.839096
Energy at 298.15K	-2710.844503
HF Energy	-2710.839096
Nuclear repulsion energy	163.465874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2992	19.95
2	A'	1531	1470	0.74
3	A'	1352	1299	72.77
4	A'	1123	1078	177.47
5	A'	617	592	71.10
6	A'	302	290	0.54
7	A"	3198	3071	12.28
8	A"	1261	1211	2.85
9	A"	942	905	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-1.137	0.000
F2	-0.586	-1.932	0.000
Br3	0.000	0.766	0.000
H4	1.096	-1.296	0.907
H5	1.096	-1.296	-0.907

	C1	F2	Br3	H4	H5
C1		1.3571	1.9707	1.0897	1.0897
F2	1.3571		2.7605	2.0139	2.0139
Br3	1.9707	2.7605		2.5051	2.5051
H4	1.0897	2.0139	2.5051		1.8150
H5	1.0897	2.0139	2.5051	1.8150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.749	F2	C1	H4	110.309
F2	C1	H5	110.309	Br3	C1	H4	106.281
Br3	C1	H5	106.281	H4	C1	H5	112.772

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

using model chemistry: B3LYP/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	0.021
2	F	-0.258
3	Br	-0.136
4	H	0.186
5	H	0.186

	x	y	z	Total
	1.599	-0.844	0.000	1.808
CHELPG
AIM
ESP

	x	y	z
x	3.472	-0.432	0.000
y	-0.432	5.580	0.000
z	0.000	0.000	3.313

<r²>	92.030
(<r²>)^1/2	9.593

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

using model chemistry: B3LYP/6-31G*

States and conformations

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