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	hartrees
Energy at 0K	-213.057078
Energy at 298.15K	-213.056817
HF Energy	-212.856660
Nuclear repulsion energy	60.135575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1894	1817	213.64
2	A'	1057	1014	186.48
3	A'	634	608	9.53

Atom	x (Å)	y (Å)
F1	-1.018	-0.435
C2	0.000	0.421
O3	1.145	0.173

	F1	C2	O3
F1		1.3299	2.2462
C2	1.3299		1.1713
O3	2.2462	1.1713

Number	Element	Mulliken
1	F	-0.108
2	C	0.217
3	O	-0.109

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

using model chemistry: B2PLYP/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
	-0.699	0.191	0.000	0.725
CHELPG
AIM
ESP

	x	y	z
x	2.930	0.066	0.000
y	0.066	1.918	0.000
z	0.000	0.000	1.589

<r²>	32.702
(<r²>)^1/2	5.719