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	hartrees
Energy at 0K	-44.378399
Energy at 298.15K	-44.383801
HF Energy	-44.378399
Nuclear repulsion energy	37.892175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3105	29.67
2	A'	1481	1481	0.06
3	A'	1358	1358	60.57
4	A'	1022	1022	184.81
5	A'	622	622	75.14
6	A'	295	295	1.21
7	A"	3219	3219	13.64
8	A"	1226	1226	3.79
9	A"	936	936	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.542	-1.133	0.000
F2	-0.607	-1.964	0.000
Br3	0.000	0.775	0.000
H4	1.105	-1.316	0.913
H5	1.105	-1.316	-0.913

	C1	F2	Br3	H4	H5
C1		1.4177	1.9831	1.0881	1.0881
F2	1.4177		2.8049	2.0450	2.0450
Br3	1.9831	2.8049		2.5349	2.5349
H4	1.0881	2.0450	2.5349		1.8263
H5	1.0881	2.0450	2.5349	1.8263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.021	F2	C1	H4	108.679
F2	C1	H5	108.679	Br3	C1	H4	107.659
Br3	C1	H5	107.659	H4	C1	H5	114.106

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

using model chemistry: wB97X-D/CEP-121G

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	-0.310
2	F	-0.225
3	Br	0.095
4	H	0.220
5	H	0.220

	x	y	z	Total
	2.390	-0.402	0.000	2.423
CHELPG
AIM
ESP

	x	y	z
x	2.431	-0.646	0.000
y	-0.646	5.741	0.000
z	0.000	0.000	2.087

<r²>	64.207
(<r²>)^1/2	8.013

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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