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	hartrees
Energy at 0K	-597.728329
Energy at 298.15K	-597.727930
HF Energy	-597.728329
Nuclear repulsion energy	85.590848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1248	1186	257.54
2	A'	762	724	233.44
3	A'	445	423	17.87

Atom	x (Å)	y (Å)
C1	0.000	0.909
F2	1.285	0.754
Cl3	-0.681	-0.720

	C1	F2	Cl3
C1		1.2947	1.7657
F2	1.2947		2.4571
Cl3	1.7657	2.4571

Number	Element	Mulliken
1	C	0.146
2	F	-0.142
3	Cl	-0.004

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: PBE1PBE/6-31G*

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
	0.684	-0.322	0.000	0.757
CHELPG
AIM
ESP

	x	y	z
x	3.018	1.273	0.000
y	1.273	4.218	0.000
z	0.000	0.000	1.942

<r²>	55.971
(<r²>)^1/2	7.481