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	hartrees
Energy at 0K	-2710.287254
Energy at 298.15K	-2710.292634
HF Energy	-2710.287254
Nuclear repulsion energy	163.042259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	2978	19.40
2	A'	1464	1444	0.63
3	A'	1290	1272	54.56
4	A'	1101	1086	171.03
5	A'	607	599	67.76
6	A'	296	292	0.59
7	A"	3103	3060	12.10
8	A"	1212	1195	1.87
9	A"	910	897	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.514	-1.138	0.000
F2	-0.588	-1.939	0.000
Br3	0.000	0.767	0.000
H4	1.103	-1.290	0.915
H5	1.103	-1.290	-0.915

	C1	F2	Br3	H4	H5
C1		1.3620	1.9729	1.0994	1.0994
F2	1.3620		2.7689	2.0296	2.0296
Br3	1.9729	2.7689		2.5072	2.5072
H4	1.0994	2.0296	2.5072		1.8307
H5	1.0994	2.0296	2.5072	1.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.928	F2	C1	H4	110.634
F2	C1	H5	110.634	Br3	C1	H4	105.856
Br3	C1	H5	105.856	H4	C1	H5	112.735

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

using model chemistry: PBEPBEultrafine/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
	1.483	-0.902	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	3.583	-0.413	0.000
y	-0.413	5.746	0.000
z	0.000	0.000	3.415

<r²>	92.353
(<r²>)^1/2	9.610

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

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

States and conformations

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