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	hartrees
Energy at 0K	-37.363831
Energy at 298.15K	-37.364597
HF Energy	-37.363831
Nuclear repulsion energy	25.252178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1040	1013	96.34
2	A'	417	407	110.07
3	A'	243	237	6.78

Atom	x (Å)	y (Å)
P1	0.000	0.922
O2	1.573	0.902
Cl3	-0.740	-1.238

	P1	O2	Cl3
P1		1.5733	2.2840
O2	1.5733		3.1514
Cl3	2.2840	3.1514

Number	Element	Mulliken
1	P	0.717
2	O	-0.434
3	Cl	-0.283

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

using model chemistry: B3LYP/CEP-121G

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
	-1.568	2.403	0.000	2.869
CHELPG
AIM
ESP

	x	y	z
x	5.478	2.303	0.000
y	2.303	7.419	0.000
z	0.000	0.000	2.530

<r²>	57.891
(<r²>)^1/2	7.609