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	hartrees
Energy at 0K	-212.199892
Energy at 298.15K	-212.199687
HF Energy	-212.199892
Nuclear repulsion energy	61.616668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2113	1912	394.60
2	A'	1203	1089	234.49
3	A'	719	650	19.46

Atom	x (Å)	y (Å)
F1	-0.996	-0.420
C2	0.000	0.405
O3	1.121	0.170

	F1	C2	O3
F1		1.2935	2.1973
C2	1.2935		1.1450
O3	2.1973	1.1450

Number	Element	Mulliken
1	F	-0.404
2	C	0.915
3	O	-0.511

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

using model chemistry: HF/daug-cc-pVTZ

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
	-1.098	0.484	0.000	1.200
CHELPG
AIM
ESP

	x	y	z
x	2.861	0.004	0.000
y	0.004	2.128	0.000
z	0.000	0.000	1.837

<r²>	31.727
(<r²>)^1/2	5.633