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	hartrees
Energy at 0K	-2712.757300
Energy at 298.15K	-2712.762672
HF Energy	-2712.757300
Nuclear repulsion energy	163.112472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3002	13.29
2	A'	1396	1388	0.63
3	A'	1253	1245	28.87
4	A'	1018	1012	189.57
5	A'	615	611	71.55
6	A'	297	295	0.30
7	A"	3116	3097	2.42
8	A"	1177	1170	1.75
9	A"	897	892	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.524	-1.125	0.000
F2	-0.594	-1.935	0.000
Br3	0.000	0.765	0.000
H4	1.100	-1.301	0.924
H5	1.100	-1.301	-0.924

	C1	F2	Br3	H4	H5
C1		1.3811	1.9610	1.1026	1.1026
F2	1.3811		2.7644	2.0310	2.0310
Br3	1.9610	2.7644		2.5162	2.5162
H4	1.1026	2.0310	2.5162		1.8477
H5	1.1026	2.0310	2.5162	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.408	F2	C1	H4	109.202
F2	C1	H5	109.202	Br3	C1	H4	107.073
Br3	C1	H5	107.073	H4	C1	H5	113.836

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.493
2	F	-0.330
3	Br	0.184
4	H	-0.174
5	H	-0.174

	x	y	z	Total
	1.622	-0.629	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	5.102	-0.284	0.000
y	-0.284	7.191	0.000
z	0.000	0.000	4.810

<r²>	92.764
(<r²>)^1/2	9.631

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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