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	hartrees
Energy at 0K	-212.914391
Energy at 298.15K	-212.914126
HF Energy	-212.914391
Nuclear repulsion energy	60.091450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1944	1869	260.83
2	A'	1049	1008	192.06
3	A'	627	603	9.55

Atom	x (Å)	y (Å)
F1	-1.017	-0.439
C2	0.000	0.422
O3	1.145	0.178

	F1	C2	O3
F1		1.3328	2.2482
C2	1.3328		1.1704
O3	2.2482	1.1704

Number	Element	Mulliken
1	F	-0.271
2	C	0.484
3	O	-0.213

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

using model chemistry: PBE1PBE/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
	-0.740	0.233	0.000	0.775
CHELPG
AIM
ESP

	x	y	z
x	3.261	0.055	0.000
y	0.055	2.367	0.000
z	0.000	0.000	1.948

<r²>	32.861
(<r²>)^1/2	5.732