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	hartrees
Energy at 0K	-876.869033
Energy at 298.15K	-876.869917
HF Energy	-876.869033
Nuclear repulsion energy	130.776570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1234	1217	93.79
2	A'	463	456	141.33
3	A'	287	283	3.58

Atom	x (Å)	y (Å)
P1	0.000	0.844
O2	1.481	0.872
Cl3	-0.697	-1.156

	P1	O2	Cl3
P1		1.4809	2.1181
O2	1.4809		2.9756
Cl3	2.1181	2.9756

Number	Element	Mulliken
1	P	0.526
2	O	-0.330
3	Cl	-0.196

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

using model chemistry: B97D3/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
	-1.480	0.938	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	5.414	1.541	0.000
y	1.541	7.134	0.000
z	0.000	0.000	3.624

<r²>	84.384
(<r²>)^1/2	9.186