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	hartrees
Energy at 0K	-2700.039127
Energy at 298.15K	-2700.044497
HF Energy	-2700.039127
Nuclear repulsion energy	159.488468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3012	21.57
2	A'	1548	1500	0.73
3	A'	1352	1310	56.47
4	A'	1090	1056	139.93
5	A'	600	581	67.97
6	A'	279	270	1.38
7	A"	3191	3091	19.58
8	A"	1241	1203	1.10
9	A"	933	904	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.527	-1.168	0.000
F2	-0.599	-1.989	0.000
Br3	0.000	0.786	0.000
H4	1.113	-1.304	0.907
H5	1.113	-1.304	-0.907

	C1	F2	Br3	H4	H5
C1		1.3933	2.0239	1.0884	1.0884
F2	1.3933		2.8396	2.0547	2.0547
Br3	2.0239	2.8396		2.5357	2.5357
H4	1.0884	2.0547	2.5357		1.8138
H5	1.0884	2.0547	2.5357	1.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	111.046	F2	C1	H4	111.178
F2	C1	H5	111.178	Br3	C1	H4	105.118
Br3	C1	H5	105.118	H4	C1	H5	112.876

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

using model chemistry: TPSSh/3-21G

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	-0.276
2	F	-0.257
3	Br	0.011
4	H	0.261
5	H	0.261

	x	y	z	Total
	1.883	-0.870	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	2.229	-0.592	0.000
y	-0.592	5.346	0.000
z	0.000	0.000	1.968

<r²>	96.102
(<r²>)^1/2	9.803

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

using model chemistry: TPSSh/3-21G

States and conformations

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