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	hartrees
Energy at 0K	-43.591964
Energy at 298.15K	-43.597448
HF Energy	-43.591964
Nuclear repulsion energy	38.279822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3023	36.51
2	A'	1610	1451	0.90
3	A'	1465	1320	94.79
4	A'	1103	994	214.10
5	A'	671	605	80.70
6	A'	319	288	1.96
7	A"	3469	3127	17.57
8	A"	1324	1193	7.03
9	A"	1018	918	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-1.128	0.000
F2	-0.603	-1.939	0.000
Br3	0.000	0.767	0.000
H4	1.095	-1.319	0.903
H5	1.095	-1.319	-0.903

	C1	F2	Br3	H4	H5
C1		1.4000	1.9702	1.0780	1.0780
F2	1.4000		2.7723	2.0205	2.0205
Br3	1.9702	2.7723		2.5234	2.5234
H4	1.0780	2.0205	2.5234		1.8066
H5	1.0780	2.0205	2.5234	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	109.529	F2	C1	H4	108.552
F2	C1	H5	108.552	Br3	C1	H4	108.156
Br3	C1	H5	108.156	H4	C1	H5	113.841

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

using model chemistry: HF/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	-0.159
2	F	-0.294
3	Br	0.045
4	H	0.204
5	H	0.204

	x	y	z	Total
	2.655	-0.397	0.000	2.685
CHELPG
AIM
ESP

	x	y	z
x	2.124	-0.750	0.000
y	-0.750	5.536	0.000
z	0.000	0.000	1.759

<r²>	63.551
(<r²>)^1/2	7.972

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

using model chemistry: HF/CEP-31G

States and conformations

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