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	hartrees
Energy at 0K	-872.071857
Energy at 298.15K	-872.072625
HF Energy	-872.071857
Nuclear repulsion energy	122.563871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1188	1144	58.58
2	A'	403	388	94.65
3	A'	246	237	6.33

Atom	x (Å)	y (Å)
P1	0.000	0.920
O2	1.546	0.948
Cl3	-0.727	-1.258

	P1	O2	Cl3
P1		1.5460	2.2962
O2	1.5460		3.1673
Cl3	2.2962	3.1673

Number	Element	Mulliken
1	P	0.827
2	O	-0.476
3	Cl	-0.351

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

using model chemistry: HSEh1PBE/3-21G

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
	-0.675	2.821	0.000	2.901
CHELPG
AIM
ESP

	x	y	z
x	4.376	2.168	0.000
y	2.168	6.846	0.000
z	0.000	0.000	2.045

<r²>	94.966
(<r²>)^1/2	9.745