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	hartrees
Energy at 0K	-212.924608
Energy at 298.15K	-212.924305
HF Energy	-212.924608
Nuclear repulsion energy	59.206583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1839	1828	219.31
2	A'	969	963	175.29
3	A'	586	582	8.18

Atom	x (Å)	y (Å)
F1	-1.030	-0.453
C2	0.000	0.431
O3	1.159	0.186

	F1	C2	O3
F1		1.3572	2.2803
C2	1.3572		1.1846
O3	2.2803	1.1846

Number	Element	Mulliken
1	F	-0.233
2	C	0.407
3	O	-0.174

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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
	-0.611	0.156	0.000	0.631
CHELPG
AIM
ESP

	x	y	z
x	3.518	0.114	0.000
y	0.114	2.550	0.000
z	0.000	0.000	2.071

<r²>	33.621
(<r²>)^1/2	5.798