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	hartrees
Energy at 0K	-598.085609
Energy at 298.15K	-598.085182
HF Energy	-598.085609
Nuclear repulsion energy	84.859948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1112	1075	241.10
2	A'	731	707	231.93
3	A'	431	416	13.57

Atom	x (Å)	y (Å)
C1	0.000	0.912
F2	1.307	0.746
Cl3	-0.692	-0.717

	C1	F2	Cl3
C1		1.3176	1.7701
F2	1.3176		2.4775
Cl3	1.7701	2.4775

Number	Element	Mulliken
1	C	0.117
2	F	-0.177
3	Cl	0.060

All results from a given calculation for CFCl (chlorofluoromethylene)

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.337	-0.586	0.000	0.676
CHELPG
AIM
ESP

	x	y	z
x	4.477	1.056	0.000
y	1.056	5.468	0.000
z	0.000	0.000	3.344

<r²>	56.902
(<r²>)^1/2	7.543