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	hartrees
Energy at 0K	-213.125989
Energy at 298.15K	-213.125737
HF Energy	-213.125989
Nuclear repulsion energy	60.557956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1966	1882	267.22
2	A'	1074	1027	208.41
3	A'	646	618	11.90

Atom	x (Å)	y (Å)
F1	-1.010	-0.433
C2	0.000	0.420
O3	1.136	0.172

	F1	C2	O3
F1		1.3215	2.2295
C2	1.3215		1.1628
O3	2.2295	1.1628

Number	Element	Mulliken
1	F	-0.115
2	C	0.293
3	O	-0.177

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

using model chemistry: B1B95/TZVP

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
	-0.715	0.220	0.000	0.748
CHELPG
AIM
ESP

	x	y	z
x	2.971	0.034	0.000
y	0.034	1.866	0.000
z	0.000	0.000	1.495

<r²>	32.437
(<r²>)^1/2	5.695