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	hartrees
Energy at 0K	-2711.019504
Energy at 298.15K	-2711.024945
HF Energy	-2711.019504
Nuclear repulsion energy	165.584443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	2970	18.28
2	A'	1507	1454	0.44
3	A'	1343	1296	48.62
4	A'	1117	1078	158.85
5	A'	640	618	62.33
6	A'	313	302	0.34
7	A"	3153	3043	9.25
8	A"	1253	1209	2.70
9	A"	952	918	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.513	-1.115	0.000
F2	-0.586	-1.900	0.000
Br3	0.000	0.753	0.000
H4	1.098	-1.288	0.904
H5	1.098	-1.288	-0.904

	C1	F2	Br3	H4	H5
C1		1.3507	1.9378	1.0908	1.0908
F2	1.3507		2.7177	2.0071	2.0071
Br3	1.9378	2.7177		2.4886	2.4886
H4	1.0908	2.0071	2.4886		1.8081
H5	1.0908	2.0071	2.4886	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.192	F2	C1	H4	110.133
F2	C1	H5	110.133	Br3	C1	H4	107.172
Br3	C1	H5	107.172	H4	C1	H5	111.950

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.180
2	F	-0.095
3	Br	-0.035
4	H	0.155
5	H	0.155

	x	y	z	Total
	1.468	-0.799	0.000	1.671
CHELPG
AIM
ESP

	x	y	z
x	4.230	-0.371	0.000
y	-0.371	6.027	0.000
z	0.000	0.000	4.066

<r²>	89.948
(<r²>)^1/2	9.484

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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