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	hartrees
Energy at 0K	-876.801289
Energy at 298.15K	-876.802241
HF Energy	-876.801289
Nuclear repulsion energy	133.195632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1317	1257	92.48
2	A'	513	489	166.55
3	A'	310	296	4.12

Atom	x (Å)	y (Å)
P1	0.000	0.827
O2	1.461	0.848
Cl3	-0.687	-1.129

	P1	O2	Cl3
P1		1.4609	2.0736
O2	1.4609		2.9194
Cl3	2.0736	2.9194

Number	Element	Mulliken
1	P	0.336
2	O	-0.175
3	Cl	-0.161

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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
	-1.466	0.802	0.000	1.671
CHELPG
AIM
ESP

	x	y	z
x	4.968	1.330	0.000
y	1.330	6.522	0.000
z	0.000	0.000	3.585

<r²>	81.724
(<r²>)^1/2	9.040