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	hartrees
Energy at 0K	-597.782382
Energy at 298.15K	-597.781931
HF Energy	-597.782382
Nuclear repulsion energy	84.345506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1120	1108	269.00
2	A'	709	701	222.33
3	A'	416	411	18.94

Atom	x (Å)	y (Å)
C1	0.000	0.918
F2	1.303	0.774
Cl3	-0.690	-0.734

	C1	F2	Cl3
C1		1.3110	1.7902
F2	1.3110		2.4991
Cl3	1.7902	2.4991

Number	Element	Mulliken
1	C	0.043
2	F	-0.030
3	Cl	-0.013

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: PBEPBEultrafine/TZVP

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
	0.515	-0.602	0.000	0.792
CHELPG
AIM
ESP

	x	y	z
x	3.588	1.338	0.000
y	1.338	4.962	0.000
z	0.000	0.000	2.396

<r²>	57.668
(<r²>)^1/2	7.594