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	hartrees
Energy at 0K	-2713.207421
Energy at 298.15K	-2713.212827
HF Energy	-2713.207421
Nuclear repulsion energy	163.885230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2995	14.64
2	A'	1462	1414	0.28
3	A'	1305	1262	38.76
4	A'	1044	1009	193.66
5	A'	626	606	75.34
6	A'	301	291	0.38
7	A"	3193	3088	2.93
8	A"	1221	1181	2.24
9	A"	926	896	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.525	-1.121	0.000
F2	-0.593	-1.924	0.000
Br3	0.000	0.761	0.000
H4	1.093	-1.297	0.917
H5	1.093	-1.297	-0.917

	C1	F2	Br3	H4	H5
C1		1.3762	1.9533	1.0934	1.0934
F2	1.3762		2.7498	2.0189	2.0189
Br3	1.9533	2.7498		2.5039	2.5039
H4	1.0934	2.0189	2.5039		1.8348
H5	1.0934	2.0189	2.5039	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.150	F2	C1	H4	109.136
F2	C1	H5	109.136	Br3	C1	H4	107.141
Br3	C1	H5	107.141	H4	C1	H5	114.077

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

using model chemistry: TPSSh/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	0.446
2	F	-0.367
3	Br	0.168
4	H	-0.123
5	H	-0.123

	x	y	z	Total
	1.698	-0.673	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	4.954	-0.288	0.000
y	-0.288	6.949	0.000
z	0.000	0.000	4.673

<r²>	91.902
(<r²>)^1/2	9.587

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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