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	hartrees
Energy at 0K	-876.833726
Energy at 298.15K
HF Energy	-876.833726
Nuclear repulsion energy	133.790110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1347	1347	132.19
2	A'	515	515	187.54
3	A'	316	316	4.65

Atom	x (Å)	y (Å)
P1	0.000	0.829
O2	1.455	0.829
Cl3	-0.685	-1.121

	P1	O2	Cl3
P1		1.4553	2.0666
O2	1.4553		2.8951
Cl3	2.0666	2.8951

Number	Element	Mulliken
1	P	0.819
2	O	-0.664
3	Cl	-0.155

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

using model chemistry: M06-2X/aug-cc-pCVTZ

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
	-1.846	0.821	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	6.091	1.242	0.000
y	1.242	7.400	0.000
z	0.000	0.000	4.584

<r²>	81.450
(<r²>)^1/2	9.025