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	hartrees
Energy at 0K	-212.932925
Energy at 298.15K	-212.932659
HF Energy	-212.932925
Nuclear repulsion energy	60.069334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1941	1868	260.70
2	A'	1043	1003	193.08
3	A'	626	602	9.63

Atom	x (Å)	y (Å)
F1	-1.017	-0.441
C2	0.000	0.422
O3	1.145	0.179

	F1	C2	O3
F1		1.3340	2.2490
C2	1.3340		1.1701
O3	2.2490	1.1701

Number	Element	Mulliken
1	F	-0.266
2	C	0.470
3	O	-0.204

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

using model chemistry: HSEh1PBE/aug-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
	-0.733	0.239	0.000	0.771
CHELPG
AIM
ESP

	x	y	z
x	3.265	0.057	0.000
y	0.057	2.371	0.000
z	0.000	0.000	1.949

<r²>	32.880
(<r²>)^1/2	5.734