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	hartrees
Energy at 0K	-876.467686
Energy at 298.15K	-876.468580
HF Energy	-876.467686
Nuclear repulsion energy	130.975663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1215	1202	96.40
2	A'	477	472	140.35
3	A'	287	284	3.17

Atom	x (Å)	y (Å)
P1	0.000	0.841
O2	1.489	0.857
Cl3	-0.701	-1.145

	P1	O2	Cl3
P1		1.4891	2.1059
O2	1.4891		2.9673
Cl3	2.1059	2.9673

Number	Element	Mulliken
1	P	0.763
2	O	-0.571
3	Cl	-0.192

All results from a given calculation for OPCl (Phosphorus oxychloride)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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
	-1.583	0.744	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	6.648	1.445	0.000
y	1.445	8.029	0.000
z	0.000	0.000	4.786

<r²>	84.267
(<r²>)^1/2	9.180