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	hartrees
Energy at 0K	-152.476931
Energy at 298.15K	-152.482322
HF Energy	-152.476931
Nuclear repulsion energy	57.044672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	25.21
2	A'	1491	1491	0.26
3	A'	1366	1366	53.84
4	A'	1018	1018	177.87
5	A'	624	624	71.58
6	A'	298	298	1.18
7	A"	3279	3279	10.75
8	A"	1229	1229	3.54
9	A"	944	944	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-1.131	0.000
F2	-0.605	-1.963	0.000
Br3	0.000	0.774	0.000
H4	1.105	-1.313	0.911
H5	1.105	-1.313	-0.911

	C1	F2	Br3	H4	H5
C1		1.4140	1.9798	1.0878	1.0878
F2	1.4140		2.8031	2.0431	2.0431
Br3	1.9798	2.8031		2.5312	2.5312
H4	1.0878	2.0431	2.5312		1.8216
H5	1.0878	2.0431	2.5312	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.258	F2	C1	H4	108.806
F2	C1	H5	108.806	Br3	C1	H4	107.625
Br3	C1	H5	107.625	H4	C1	H5	113.699

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

using model chemistry: wB97X-D/SDD

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	-0.317
2	F	-0.241
3	Br	0.025
4	H	0.267
5	H	0.267

	x	y	z	Total
	2.390	-0.463	0.000	2.434
CHELPG
AIM
ESP

	x	y	z
x	2.081	-0.687	0.000
y	-0.687	5.583	0.000
z	0.000	0.000	1.797

<r²>	75.660
(<r²>)^1/2	8.698

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

using model chemistry: wB97X-D/SDD

States and conformations

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