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	hartrees
Energy at 0K	-213.054040
Energy at 298.15K	-213.053778
HF Energy	-213.054040
Nuclear repulsion energy	60.129431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1965	1870	280.46
2	A'	1074	1022	206.45
3	A'	632	602	11.22

Atom	x (Å)	y (Å)
F1	-1.018	-0.435
C2	0.000	0.422
O3	1.145	0.173

	F1	C2	O3
F1		1.3299	2.2462
C2	1.3299		1.1716
O3	2.2462	1.1716

Number	Element	Mulliken
1	F	-0.191
2	C	0.461
3	O	-0.269

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

using model chemistry: mPW1PW91/6-31+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
	-0.771	0.292	0.000	0.825
CHELPG
AIM
ESP

	x	y	z
x	3.175	0.038	0.000
y	0.038	2.073	0.000
z	0.000	0.000	1.659

<r²>	32.834
(<r²>)^1/2	5.730