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	hartrees
Energy at 0K	-213.031570
Energy at 298.15K	-213.031246
HF Energy	-213.031570
Nuclear repulsion energy	57.989605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1790	1722	175.65
2	A'	948	912	140.03
3	A'	569	547	10.92

Atom	x (Å)	y (Å)
F1	-1.046	-0.486
C2	0.000	0.442
O3	1.177	0.215

	F1	C2	O3
F1		1.3980	2.3301
C2	1.3980		1.1983
O3	2.3301	1.1983

Number	Element	Mulliken
1	F	-0.238
2	C	0.515
3	O	-0.277

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

using model chemistry: TPSSh/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
	-0.742	0.958	0.000	1.212
CHELPG
AIM
ESP

	x	y	z
x	2.764	0.192	0.000
y	0.192	1.498	0.000
z	0.000	0.000	1.085

<r²>	34.570
(<r²>)^1/2	5.880