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	hartrees
Energy at 0K	-44.377558
Energy at 298.15K	-44.382904
HF Energy	-44.377558
Nuclear repulsion energy	37.545530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3027	29.07
2	A'	1467	1420	0.18
3	A'	1323	1281	56.56
4	A'	989	958	173.06
5	A'	601	582	77.22
6	A'	285	276	1.01
7	A"	3241	3139	18.91
8	A"	1192	1154	2.98
9	A"	920	891	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.546	-1.151	0.000
F2	-0.611	-1.985	0.000
Br3	0.000	0.784	0.000
H4	1.110	-1.331	0.923
H5	1.110	-1.331	-0.923

	C1	F2	Br3	H4	H5
C1		1.4259	2.0105	1.0963	1.0963
F2	1.4259		2.8356	2.0589	2.0589
Br3	2.0105	2.8356		2.5604	2.5604
H4	1.0963	2.0589	2.5604		1.8457
H5	1.0963	2.0589	2.5604	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.045	F2	C1	H4	108.729
F2	C1	H5	108.729	Br3	C1	H4	107.312
Br3	C1	H5	107.312	H4	C1	H5	114.660

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

using model chemistry: B3LYP/CEP-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	-0.303
2	F	-0.203
3	Br	0.039
4	H	0.233
5	H	0.233

	x	y	z	Total
	2.422	-0.407	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	2.278	-0.664	0.000
y	-0.664	5.936	0.000
z	0.000	0.000	1.876

<r²>	65.293
(<r²>)^1/2	8.080

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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