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	hartrees
Energy at 0K	-598.105787
Energy at 298.15K	-598.105311
HF Energy	-598.105787
Nuclear repulsion energy	83.918917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1103	1099	240.26
2	A'	680	678	194.38
3	A'	404	403	21.66

Atom	x (Å)	y (Å)
C1	0.000	0.923
F2	1.306	0.784
Cl3	-0.692	-0.741

	C1	F2	Cl3
C1		1.3138	1.8022
F2	1.3138		2.5130
Cl3	1.8022	2.5130

Number	Element	Mulliken
1	C	0.047
2	F	-0.029
3	Cl	-0.018

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: BLYP/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
	0.533	-0.477	0.000	0.715
CHELPG
AIM
ESP

	x	y	z
x	3.755	1.332	0.000
y	1.332	5.115	0.000
z	0.000	0.000	2.573

<r²>	58.032
(<r²>)^1/2	7.618