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	hartrees
Energy at 0K	-209.965327
Energy at 298.15K	-209.965006
HF Energy	-209.965327
Nuclear repulsion energy	57.952307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1860	1642	44.97
2	A'	1179	1041	44.06
3	A'	602	532	3.12

Atom	x (Å)	y (Å)
F1	-1.055	-0.413
C2	0.000	0.460
O3	1.187	0.120

	F1	C2	O3
F1		1.3699	2.3055
C2	1.3699		1.2350
O3	2.3055	1.2350

Number	Element	Mulliken
1	F	-0.024
2	C	0.167
3	O	-0.143

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

using model chemistry: HSEh1PBE/STO-3G

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
	-0.770	-0.282	0.000	0.820
CHELPG
AIM
ESP

	x	y	z
x	1.770	0.088	0.000
y	0.088	0.764	0.000
z	0.000	0.000	0.502

<r²>	32.830
(<r²>)^1/2	5.730