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	hartrees
Energy at 0K	-876.825465
Energy at 298.15K	-876.826297
HF Energy	-876.825465
Nuclear repulsion energy	127.786313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1149	1147	101.91
2	A'	444	443	131.60
3	A'	266	265	3.28

Atom	x (Å)	y (Å)
P1	0.000	0.865
O2	1.519	0.885
Cl3	-0.715	-1.180

	P1	O2	Cl3
P1		1.5187	2.1656
O2	1.5187		3.0413
Cl3	2.1656	3.0413

Number	Element	Mulliken
1	P	0.772
2	O	-0.511
3	Cl	-0.261

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

using model chemistry: BLYP/aug-cc-pVDZ

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
	-1.540	1.101	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	6.788	1.627	-0.000
y	1.627	8.284	0.001
z	-0.000	0.001	4.662

<r²>	87.934
(<r²>)^1/2	9.377