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	hartrees
Energy at 0K	-2710.287231
Energy at 298.15K	-2710.292607
HF Energy	-2710.287231
Nuclear repulsion energy	163.026276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3019	2978	19.40
2	A'	1465	1444	0.62
3	A'	1290	1272	54.16
4	A'	1100	1085	171.28
5	A'	603	595	68.17
6	A'	295	291	0.64
7	A"	3102	3060	12.14
8	A"	1212	1196	1.87
9	A"	910	897	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.137	0.000
F2	-0.587	-1.940	0.000
Br3	0.000	0.767	0.000
H4	1.103	-1.289	0.915
H5	1.103	-1.289	-0.915

	C1	F2	Br3	H4	H5
C1		1.3621	1.9725	1.0994	1.0994
F2	1.3621		2.7702	2.0294	2.0294
Br3	1.9725	2.7702		2.5067	2.5067
H4	1.0994	2.0294	2.5067		1.8304
H5	1.0994	2.0294	2.5067	1.8304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.027	F2	C1	H4	110.611
F2	C1	H5	110.611	Br3	C1	H4	105.848
Br3	C1	H5	105.848	H4	C1	H5	112.705

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

using model chemistry: PBEPBE/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	0.043
2	F	-0.228
3	Br	-0.132
4	H	0.158
5	H	0.158

	x	y	z	Total
	1.482	-0.898	0.000	1.733
CHELPG
AIM
ESP

	x	y	z
x	3.582	-0.412	0.000
y	-0.412	5.747	0.000
z	0.000	0.000	3.415

<r²>	92.389
(<r²>)^1/2	9.612

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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