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	hartrees
Energy at 0K	-876.485344
Energy at 298.15K	-876.486276
HF Energy	-876.485344
Nuclear repulsion energy	131.168387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1256	1208	99.46
2	A'	501	482	158.75
3	A'	302	290	4.93

Atom	x (Å)	y (Å)
P1	0.000	0.843
O2	1.490	0.839
Cl3	-0.701	-1.139

	P1	O2	Cl3
P1		1.4899	2.1029
O2	1.4899		2.9522
Cl3	2.1029	2.9522

Number	Element	Mulliken
1	P	0.554
2	O	-0.331
3	Cl	-0.222

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

using model chemistry: HSEh1PBE/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
	-1.485	1.208	0.000	1.915
CHELPG
AIM
ESP

	x	y	z
x	4.556	1.532	0.000
y	1.532	6.099	0.000
z	0.000	0.000	2.790

<r²>	83.599
(<r²>)^1/2	9.143