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	hartrees
Energy at 0K	-2713.324629
Energy at 298.15K	-2713.330043
HF Energy	-2713.324629
Nuclear repulsion energy	163.538730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2998	22.66
2	A'	1512	1461	0.54
3	A'	1351	1305	66.28
4	A'	1087	1051	203.74
5	A'	617	596	76.66
6	A'	305	294	0.60
7	A"	3188	3080	11.85
8	A"	1263	1221	3.66
9	A"	944	912	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	-1.134	0.000
F2	-0.586	-1.931	0.000
Br3	0.000	0.766	0.000
H4	1.090	-1.303	0.907
H5	1.090	-1.303	-0.907

	C1	F2	Br3	H4	H5
C1		1.3589	1.9684	1.0869	1.0869
F2	1.3589		2.7597	2.0061	2.0061
Br3	1.9684	2.7597		2.5078	2.5078
H4	1.0869	2.0061	2.5078		1.8138
H5	1.0869	2.0061	2.5078	1.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.747	F2	C1	H4	109.716
F2	C1	H5	109.716	Br3	C1	H4	106.747
Br3	C1	H5	106.747	H4	C1	H5	113.099

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

using model chemistry: B3LYP/6-311G*

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	-0.205
2	F	-0.217
3	Br	-0.062
4	H	0.242
5	H	0.242

	x	y	z	Total
	1.773	-0.734	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	3.188	-0.534	0.000
y	-0.534	5.743	0.000
z	0.000	0.000	2.962

<r²>	92.342
(<r²>)^1/2	9.609

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

using model chemistry: B3LYP/6-311G*

States and conformations

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