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	hartrees
Energy at 0K	-213.070442
Energy at 298.15K	-213.070154
HF Energy	-213.070442
Nuclear repulsion energy	59.796251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1853	1829	226.70
2	A'	989	976	184.83
3	A'	607	599	8.77

Atom	x (Å)	y (Å)
F1	-1.021	-0.446
C2	0.000	0.425
O3	1.149	0.183

	F1	C2	O3
F1		1.3419	2.2590
C2	1.3419		1.1740
O3	2.2590	1.1740

Number	Element	Mulliken
1	F	-0.178
2	C	0.562
3	O	-0.384

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

using model chemistry: B97D3/6-311+G(3df,2p)

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
	-0.678	0.193	0.000	0.705
CHELPG
AIM
ESP

	x	y	z
x	3.438	0.090	0.000
y	0.090	2.499	0.000
z	0.000	0.000	2.050

<r²>	33.056
(<r²>)^1/2	5.749