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	hartrees
Energy at 0K	-212.952129
Energy at 298.15K	-212.951840
HF Energy	-212.952129
Nuclear repulsion energy	59.551458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1863	1844	200.44
2	A'	1000	990	173.86
3	A'	608	601	8.84

Atom	x (Å)	y (Å)
F1	-1.025	-0.447
C2	0.000	0.429
O3	1.153	0.181

	F1	C2	O3
F1		1.3482	2.2659
C2	1.3482		1.1791
O3	2.2659	1.1791

Number	Element	Mulliken
1	F	-0.114
2	C	0.271
3	O	-0.157

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

using model chemistry: PBEPBE/6-311G*

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
	-0.637	0.082	0.000	0.642
CHELPG
AIM
ESP

	x	y	z
x	2.797	0.114	0.000
y	0.114	1.670	0.000
z	0.000	0.000	1.351

<r²>	33.057
(<r²>)^1/2	5.750