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	hartrees
Energy at 0K	-212.971323
Energy at 298.15K	-212.971067
HF Energy	-212.785782
Nuclear repulsion energy	60.219322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1901	1815	191.13
2	A'	1096	1047	156.52
3	A'	638	609	7.82

Atom	x (Å)	y (Å)
F1	-1.019	-0.423
C2	0.000	0.418
O3	1.147	0.163

	F1	C2	O3
F1		1.3216	2.2441
C2	1.3216		1.1749
O3	2.2441	1.1749

Number	Element	Mulliken
1	F	-0.034
2	C	0.166
3	O	-0.132

All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: B2PLYP/6-31G(2df,p)

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
	-0.798	0.129	0.000	0.808
CHELPG
AIM
ESP

	x	y	z
x	2.783	0.064	0.000
y	0.064	1.786	0.000
z	0.000	0.000	1.539

<r²>	32.384
(<r²>)^1/2	5.691