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	hartrees
Energy at 0K	-876.854084
Energy at 298.15K	-876.854975
HF Energy	-876.854084
Nuclear repulsion energy	129.879677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1218	1182	116.02
2	A'	474	460	156.45
3	A'	287	278	3.75

Atom	x (Å)	y (Å)
P1	0.000	0.853
O2	1.498	0.856
Cl3	-0.705	-1.156

	P1	O2	Cl3
P1		1.4983	2.1292
O2	1.4983		2.9835
Cl3	2.1292	2.9835

Number	Element	Mulliken
1	P	0.852
2	O	-0.562
3	Cl	-0.291

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

using model chemistry: B3LYP/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
	-1.662	1.077	0.000	1.980
CHELPG
AIM
ESP

	x	y	z
x	6.422	1.455	0.000
y	1.455	7.789	0.000
z	0.000	0.000	4.522

<r²>	85.476
(<r²>)^1/2	9.245