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	hartrees
Energy at 0K	-596.306403
Energy at 298.15K	-596.306003
HF Energy	-596.306403
Nuclear repulsion energy	86.329779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1178	1168	237.25
2	A'	750	744	198.36
3	A'	445	441	11.67

Atom	x (Å)	y (Å)
C1	0.000	0.891
F2	1.284	0.744
Cl3	-0.680	-0.708

	C1	F2	Cl3
C1		1.2923	1.7376
F2	1.2923		2.4420
Cl3	1.7376	2.4420

Number	Element	Mulliken
1	C	-0.084
2	F	-0.077
3	Cl	0.161

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: SVWN/aug-cc-pVTZ

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
	0.383	-0.863	0.000	0.944
CHELPG
AIM
ESP

	x	y	z
x	4.649	1.018	0.000
y	1.018	5.717	0.000
z	0.000	0.000	3.587

<r²>	55.635
(<r²>)^1/2	7.459