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	hartrees
Energy at 0K	-876.361203
Energy at 298.15K	-876.362078
HF Energy	-876.361203
Nuclear repulsion energy	130.206905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1202	1188	108.51
2	A'	471	465	147.66
3	A'	282	279	5.20

Atom	x (Å)	y (Å)
P1	0.000	0.843
O2	1.498	0.869
Cl3	-0.705	-1.152

	P1	O2	Cl3
P1		1.4986	2.1163
O2	1.4986		2.9899
Cl3	2.1163	2.9899

Number	Element	Mulliken
1	P	0.491
2	O	-0.362
3	Cl	-0.129

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

using model chemistry: PBEPBE/6-31+G**

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
	-1.577	1.058	0.000	1.899
CHELPG
AIM
ESP

	x	y	z
x	5.971	1.756	0.000
y	1.756	7.371	0.000
z	0.000	0.000	3.580

<r²>	85.365
(<r²>)^1/2	9.239