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	hartrees
Energy at 0K	-213.030720
Energy at 298.15K	-213.030459
HF Energy	-213.030720
Nuclear repulsion energy	60.028008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1939	1871	227.86
2	A'	1068	1031	181.28
3	A'	633	611	9.22

Atom	x (Å)	y (Å)
F1	-1.019	-0.436
C2	0.000	0.425
O3	1.146	0.171

	F1	C2	O3
F1		1.3332	2.2479
C2	1.3332		1.1735
O3	2.2479	1.1735

Number	Element	Mulliken
1	F	-0.109
2	C	0.211
3	O	-0.102

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

using model chemistry: B3PW91/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
	-0.705	0.157	0.000	0.722
CHELPG
AIM
ESP

	x	y	z
x	2.581	0.068	0.000
y	0.068	1.550	0.000
z	0.000	0.000	1.261

<r²>	32.528
(<r²>)^1/2	5.703