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	hartrees
Energy at 0K	-598.071593
Energy at 298.15K	-598.071166
HF Energy	-598.071593
Nuclear repulsion energy	84.688478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1171	1139	262.43
2	A'	727	707	216.18
3	A'	429	417	17.09

Atom	x (Å)	y (Å)
C1	0.000	0.918
F2	1.299	0.763
Cl3	-0.688	-0.728

	C1	F2	Cl3
C1		1.3084	1.7840
F2	1.3084		2.4842
Cl3	1.7840	2.4842

Number	Element	Mulliken
1	C	0.087
2	F	-0.052
3	Cl	-0.035

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: TPSSh/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.605	-0.399	0.000	0.724
CHELPG
AIM
ESP

	x	y	z
x	3.030	1.325	0.000
y	1.325	4.327	0.000
z	0.000	0.000	1.907

<r²>	56.886
(<r²>)^1/2	7.542