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	hartrees
Energy at 0K	-876.571361
Energy at 298.15K
HF Energy	-876.571361
Nuclear repulsion energy	133.454663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1309	1309	114.25
2	A'	507	507	168.83
3	A'	310	310	3.92

Atom	x (Å)	y (Å)
P1	0.000	0.826
O2	1.460	0.841
Cl3	-0.687	-1.124

	P1	O2	Cl3
P1		1.4605	2.0680
O2	1.4605		2.9111
Cl3	2.0680	2.9111

Number	Element	Mulliken
1	P	0.750
2	O	-0.598
3	Cl	-0.152

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

using model chemistry: HSEh1PBE/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
	-1.728	0.648	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	6.196	1.267	0.000
y	1.267	7.520	0.000
z	0.000	0.000	4.631

<r²>	81.773
(<r²>)^1/2	9.043