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	hartrees
Energy at 0K	-212.961219
Energy at 298.15K	-212.960966
HF Energy	-212.961219
Nuclear repulsion energy	60.428572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1969	1890	249.90
2	A'	1075	1032	197.75
3	A'	648	622	11.22

Atom	x (Å)	y (Å)
F1	-1.012	-0.435
C2	0.000	0.420
O3	1.138	0.174

	F1	C2	O3
F1		1.3247	2.2348
C2	1.3247		1.1647
O3	2.2348	1.1647

Number	Element	Mulliken
1	F	-0.136
2	C	0.330
3	O	-0.194

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

using model chemistry: HSEh1PBE/6-311G*

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
	-0.746	0.196	0.000	0.772
CHELPG
AIM
ESP

	x	y	z
x	2.661	0.057	0.000
y	0.057	1.601	0.000
z	0.000	0.000	1.311

<r²>	32.390
(<r²>)^1/2	5.691