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	hartrees
Energy at 0K	-213.115435
Energy at 298.15K	-213.115185
HF Energy	-213.115435
Nuclear repulsion energy	60.511611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1958	1872	253.56
2	A'	1083	1035	197.80
3	A'	647	619	9.77

Atom	x (Å)	y (Å)
F1	-1.011	-0.427
C2	0.000	0.415
O3	1.137	0.169

	F1	C2	O3
F1		1.3156	2.2286
C2	1.3156		1.1634
O3	2.2286	1.1634

Number	Element	Mulliken
1	F	-0.100
2	C	0.228
3	O	-0.127

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

using model chemistry: wB97X-D/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
	-0.797	0.175	0.000	0.816
CHELPG
AIM
ESP

	x	y	z
x	2.889	0.046	0.000
y	0.046	1.924	0.000
z	0.000	0.000	1.598

<r²>	32.324
(<r²>)^1/2	5.685