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	hartrees
Energy at 0K	-213.112169
Energy at 298.15K	-213.111900
HF Energy	-213.112169
Nuclear repulsion energy	59.853834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1916	1859	212.50
2	A'	1042	1010	176.95
3	A'	624	605	8.72

Atom	x (Å)	y (Å)
F1	-1.020	-0.441
C2	0.000	0.428
O3	1.147	0.175

	F1	C2	O3
F1		1.3401	2.2532
C2	1.3401		1.1748
O3	2.2532	1.1748

Number	Element	Mulliken
1	F	-0.108
2	C	0.195
3	O	-0.087

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

using model chemistry: B3LYPultrafine/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
	-0.659	0.153	0.000	0.676
CHELPG
AIM
ESP

	x	y	z
x	2.588	0.079	0.000
y	0.079	1.550	0.000
z	0.000	0.000	1.258

<r²>	32.667
(<r²>)^1/2	5.716