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	hartrees
Energy at 0K	-213.108808
Energy at 298.15K	-213.108525
HF Energy	-213.108808
Nuclear repulsion energy	59.591739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1900	1829	252.63
2	A'	1024	986	199.47
3	A'	610	587	9.78

Atom	x (Å)	y (Å)
F1	-1.025	-0.444
C2	0.000	0.428
O3	1.153	0.178

	F1	C2	O3
F1		1.3458	2.2645
C2	1.3458		1.1796
O3	2.2645	1.1796

Number	Element	Mulliken
1	F	-0.185
2	C	0.436
3	O	-0.252

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

using model chemistry: TPSSh/6-31+G**

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
	-1.080	0.831	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	3.283	0.070	0.000
y	0.070	2.141	0.000
z	0.000	0.000	1.682

<r²>	33.242
(<r²>)^1/2	5.766