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	hartrees
Energy at 0K	-210.103705
Energy at 298.15K	-210.103384
HF Energy	-210.103705
Nuclear repulsion energy	57.995100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1861	1643	43.99
2	A'	1177	1039	44.58
3	A'	602	532	3.35

Atom	x (Å)	y (Å)
F1	-1.054	-0.413
C2	0.000	0.461
O3	1.186	0.119

	F1	C2	O3
F1		1.3694	2.3023
C2	1.3694		1.2343
O3	2.3023	1.2343

Number	Element	Mulliken
1	F	-0.029
2	C	0.176
3	O	-0.146

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

using model chemistry: B1B95/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
	-0.753	-0.275	0.000	0.801
CHELPG
AIM
ESP

	x	y	z
x	1.765	0.090	0.000
y	0.090	0.753	0.000
z	0.000	0.000	0.501

<r²>	32.784
(<r²>)^1/2	5.726