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	hartrees
Energy at 0K	-2710.894418
Energy at 298.15K	-2710.899859
HF Energy	-2710.894418
Nuclear repulsion energy	165.875588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	2970	19.45
2	A'	1513	1460	0.10
3	A'	1341	1294	48.26
4	A'	1108	1069	158.95
5	A'	646	623	64.21
6	A'	311	300	0.37
7	A"	3157	3046	9.81
8	A"	1251	1207	2.36
9	A"	949	916	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	-1.109	0.000
F2	-0.587	-1.898	0.000
Br3	0.000	0.751	0.000
H4	1.097	-1.283	0.906
H5	1.097	-1.283	-0.906

	C1	F2	Br3	H4	H5
C1		1.3550	1.9303	1.0903	1.0903
F2	1.3550		2.7134	2.0082	2.0082
Br3	1.9303	2.7134		2.4819	2.4819
H4	1.0903	2.0082	2.4819		1.8111
H5	1.0903	2.0082	2.4819	1.8111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	110.134	F2	C1	H4	109.950
F2	C1	H5	109.950	Br3	C1	H4	107.208
Br3	C1	H5	107.208	H4	C1	H5	112.311

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.195
2	F	-0.112
3	Br	-0.044
4	H	0.176
5	H	0.176

	x	y	z	Total
	1.471	-0.835	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.307	-0.350	0.000
y	-0.350	6.077	0.000
z	0.000	0.000	4.143

<r²>	89.592
(<r²>)^1/2	9.465

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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