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	hartrees
Energy at 0K	-2713.289359
Energy at 298.15K	-2713.294812
HF Energy	-2713.289359
Nuclear repulsion energy	164.841149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2959	18.86
2	A'	1480	1410	1.27
3	A'	1333	1270	58.14
4	A'	1126	1072	199.50
5	A'	655	624	68.88
6	A'	316	301	0.49
7	A"	3198	3046	7.17
8	A"	1248	1189	3.67
9	A"	933	889	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.511	-1.119	0.000
F2	-0.584	-1.915	0.000
Br3	0.000	0.758	0.000
H4	1.097	-1.287	0.912
H5	1.097	-1.287	-0.912

	C1	F2	Br3	H4	H5
C1		1.3536	1.9454	1.0968	1.0968
F2	1.3536		2.7356	2.0129	2.0129
Br3	1.9454	2.7356		2.4928	2.4928
H4	1.0968	2.0129	2.4928		1.8242
H5	1.0968	2.0129	2.4928	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.758	F2	C1	H4	110.024
F2	C1	H5	110.024	Br3	C1	H4	106.706
Br3	C1	H5	106.706	H4	C1	H5	112.532

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.131
2	F	-0.197
3	Br	-0.117
4	H	0.092
5	H	0.092

	x	y	z	Total
	1.677	-0.726	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	3.125	-0.512	0.000
y	-0.512	5.435	0.000
z	0.000	0.000	2.920

<r²>	90.769
(<r²>)^1/2	9.527

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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