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	hartrees
Energy at 0K	-876.843800
Energy at 298.15K	-876.844759
HF Energy	-876.843800
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1321	1264	122.45
2	A'	511	489	177.98
3	A'	313	299	4.18

Atom	x (Å)	y (Å)
P1	0.000	0.831
O2	1.464	0.834
Cl3	-0.689	-1.126

	P1	O2	Cl3
P1		1.4638	2.0744
O2	1.4638		2.9111
Cl3	2.0744	2.9111

Number	Element	Mulliken
1	P	0.800
2	O	-0.597
3	Cl	-0.203

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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
	-1.710	0.774	0.000	1.878
CHELPG
AIM
ESP

	x	y	z
x	6.248	1.258	0.000
y	1.258	7.479	0.000
z	0.000	0.000	4.674

<r²>	81.945
(<r²>)^1/2	9.052