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	hartrees
Energy at 0K	-876.352979
Energy at 298.15K	-876.353861
HF Energy	-876.352979
Nuclear repulsion energy	130.216441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1211	1194	83.19
2	A'	477	471	138.64
3	A'	284	280	4.97

Atom	x (Å)	y (Å)
P1	0.000	0.840
O2	1.497	0.878
Cl3	-0.704	-1.155

	P1	O2	Cl3
P1		1.4971	2.1157
O2	1.4971		2.9961
Cl3	2.1157	2.9961

Number	Element	Mulliken
1	P	0.578
2	O	-0.363
3	Cl	-0.215

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

using model chemistry: PBEPBEultrafine/6-31G**

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
	-1.235	1.144	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	4.801	1.708	0.000
y	1.708	6.510	0.000
z	0.000	0.000	2.886

<r²>	85.036
(<r²>)^1/2	9.221