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	hartrees
Energy at 0K	-213.111409
Energy at 298.15K	-213.111164
HF Energy	-213.111409
Nuclear repulsion energy	60.620701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1986	1898	287.19
2	A'	1091	1043	204.72
3	A'	654	625	11.55

Atom	x (Å)	y (Å)
F1	-1.009	-0.433
C2	0.000	0.418
O3	1.135	0.174

	F1	C2	O3
F1		1.3202	2.2283
C2	1.3202		1.1610
O3	2.2283	1.1610

Number	Element	Mulliken
1	F	-0.109
2	C	0.314
3	O	-0.205

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

using model chemistry: M06-2X/aug-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
	-0.787	0.321	0.000	0.850
CHELPG
AIM
ESP

	x	y	z
x	3.227	-0.024	0.000
y	-0.024	2.440	0.000
z	0.000	0.000	2.002

<r²>	32.467
(<r²>)^1/2	5.698