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	hartrees
Energy at 0K	-2710.713802
Energy at 298.15K	-2710.719205
HF Energy	-2710.713802
Nuclear repulsion energy	163.744542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2992	20.96
2	A'	1538	1475	0.63
3	A'	1352	1297	72.43
4	A'	1117	1072	179.11
5	A'	617	592	74.46
6	A'	299	287	0.61
7	A"	3206	3075	13.00
8	A"	1259	1208	2.58
9	A"	942	904	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	-1.132	0.000
F2	-0.587	-1.929	0.000
Br3	0.000	0.764	0.000
H4	1.094	-1.290	0.909
H5	1.094	-1.290	-0.909

	C1	F2	Br3	H4	H5
C1		1.3602	1.9642	1.0887	1.0887
F2	1.3602		2.7561	2.0142	2.0142
Br3	1.9642	2.7561		2.4979	2.4979
H4	1.0887	2.0142	2.4979		1.8176
H5	1.0887	2.0142	2.4979	1.8176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.689	F2	C1	H4	110.178
F2	C1	H5	110.178	Br3	C1	H4	106.239
Br3	C1	H5	106.239	H4	C1	H5	113.180

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

using model chemistry: TPSSh/6-31G*

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	-0.009
2	F	-0.256
3	Br	-0.138
4	H	0.202
5	H	0.202

	x	y	z	Total
	1.614	-0.895	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	3.503	-0.419	0.000
y	-0.419	5.612	0.000
z	0.000	0.000	3.340

<r²>	91.699
(<r²>)^1/2	9.576

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

using model chemistry: TPSSh/6-31G*

States and conformations

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