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	hartrees
Energy at 0K	-631.740322
Energy at 298.15K	-631.740798
HF Energy	-631.740322
Nuclear repulsion energy	99.977256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	834	802	12.04
2	A'	554	532	35.43
3	A'	255	245	7.13

Atom	x (Å)	y (Å)
F1	-1.341	-0.758
Cl2	0.000	0.507
O3	1.508	-0.225

	F1	Cl2	O3
F1		1.8437	2.8985
Cl2	1.8437		1.6768
O3	2.8985	1.6768

Number	Element	Mulliken
1	F	-0.248
2	Cl	0.646
3	O	-0.398

All results from a given calculation for FClO (chlorosyl fluoride)

using model chemistry: B3PW91/3-21G

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
	-0.596	1.917	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	4.566	0.335	0.000
y	0.335	1.917	0.000
z	0.000	0.000	0.579

<r²>	58.421
(<r²>)^1/2	7.643