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	hartrees
Energy at 0K	-876.758230
Energy at 298.15K	-876.759093
HF Energy	-876.758230
Nuclear repulsion energy	129.999026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1215	1191	87.92
2	A'	462	452	140.82
3	A'	282	277	5.18

Atom	x (Å)	y (Å)
P1	0.000	0.845
O2	1.490	0.888
Cl3	-0.701	-1.163

	P1	O2	Cl3
P1		1.4910	2.1272
O2	1.4910		3.0021
Cl3	2.1272	3.0021

Number	Element	Mulliken
1	P	0.613
2	O	-0.382
3	Cl	-0.231

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

using model chemistry: B97D3/6-31G*

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
	-1.266	1.262	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	4.760	1.719	0.000
y	1.719	6.536	0.000
z	0.000	0.000	2.865

<r²>	85.327
(<r²>)^1/2	9.237