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	hartrees
Energy at 0K	-2710.606545
Energy at 298.15K	-2710.611915
HF Energy	-2710.606545
Nuclear repulsion energy	160.982652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3020	14.43
2	A'	1514	1450	0.36
3	A'	1347	1290	44.97
4	A'	1054	1010	150.49
5	A'	595	570	73.47
6	A'	289	277	1.10
7	A"	3256	3118	8.68
8	A"	1227	1175	2.04
9	A"	935	896	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.534	-1.145	0.000
F2	-0.602	-1.965	0.000
Br3	0.000	0.776	0.000
H4	1.105	-1.305	0.911
H5	1.105	-1.305	-0.911

	C1	F2	Br3	H4	H5
C1		1.4009	1.9939	1.0866	1.0866
F2	1.4009		2.8066	2.0436	2.0436
Br3	1.9939	2.8066		2.5262	2.5262
H4	1.0866	2.0436	2.5262		1.8214
H5	1.0866	2.0436	2.5262	1.8214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.309	F2	C1	H4	109.834
F2	C1	H5	109.834	Br3	C1	H4	106.427
Br3	C1	H5	106.427	H4	C1	H5	113.885

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

using model chemistry: B3PW91/6-31G

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	-0.202
2	F	-0.298
3	Br	0.033
4	H	0.233
5	H	0.233

	x	y	z	Total
	2.151	-0.634	0.000	2.243
CHELPG
AIM
ESP

	x	y	z
x	2.387	-0.575	0.000
y	-0.575	5.388	0.000
z	0.000	0.000	2.091

<r²>	94.625
(<r²>)^1/2	9.728

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

using model chemistry: B3PW91/6-31G

States and conformations

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