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	hartrees
Energy at 0K	-2712.743477
Energy at 298.15K	-2712.748921
HF Energy	-2712.591452
Nuclear repulsion energy	164.277420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3135	22.93
2	A'	1531	1531	0.29
3	A'	1376	1376	70.96
4	A'	1097	1097	195.38
5	A'	640	640	73.14
6	A'	312	312	0.53
7	A"	3222	3222	10.86
8	A"	1278	1278	3.84
9	A"	962	962	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	-1.124	0.000
F2	-0.586	-1.922	0.000
Br3	0.000	0.761	0.000
H4	1.089	-1.298	0.905
H5	1.089	-1.298	-0.905

	C1	F2	Br3	H4	H5
C1		1.3595	1.9548	1.0855	1.0855
F2	1.3595		2.7467	2.0034	2.0034
Br3	1.9548	2.7467		2.4989	2.4989
H4	1.0855	2.0034	2.4989		1.8096
H5	1.0855	2.0034	2.4989	1.8096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.657	F2	C1	H4	109.545
F2	C1	H5	109.545	Br3	C1	H4	107.058
Br3	C1	H5	107.058	H4	C1	H5	112.931

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

using model chemistry: B2PLYP/6-311G*

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	-0.196
2	F	-0.228
3	Br	-0.061
4	H	0.243
5	H	0.243

	x	y	z	Total
	1.798	-0.684	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	3.145	-0.524	0.000
y	-0.524	5.610	0.000
z	0.000	0.000	2.917

<r²>	91.676
(<r²>)^1/2	9.575

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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