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	hartrees
Energy at 0K	-212.880203
Energy at 298.15K	-212.879949
HF Energy	-212.880203
Nuclear repulsion energy	60.187520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1971	1873	228.09
2	A'	1121	1065	172.13
3	A'	642	610	9.92

Atom	x (Å)	y (Å)
F1	-1.019	-0.426
C2	0.000	0.421
O3	1.146	0.164

	F1	C2	O3
F1		1.3246	2.2434
C2	1.3246		1.1743
O3	2.2434	1.1743

Number	Element	Mulliken
1	F	-0.189
2	C	0.474
3	O	-0.285

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

using model chemistry: PBE1PBE/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
	-0.891	0.155	0.000	0.905
CHELPG
AIM
ESP

	x	y	z
x	2.623	0.046	0.000
y	0.046	1.541	0.000
z	0.000	0.000	1.282

<r²>	32.377
(<r²>)^1/2	5.690