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	hartrees
Energy at 0K	-876.463543
Energy at 298.15K	-876.464442
HF Energy	-876.463543
Nuclear repulsion energy	131.669755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1230	1215	92.34
2	A'	483	477	140.12
3	A'	290	286	3.34

Atom	x (Å)	y (Å)
P1	0.000	0.833
O2	1.481	0.863
Cl3	-0.697	-1.141

	P1	O2	Cl3
P1		1.4808	2.0933
O2	1.4808		2.9587
Cl3	2.0933	2.9587

Number	Element	Mulliken
1	P	0.481
2	O	-0.312
3	Cl	-0.169

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

using model chemistry: PBEPBE/Def2TZVPP

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
	-1.613	0.658	0.000	1.742
CHELPG
AIM
ESP

	x	y	z
x	5.553	1.511	0.000
y	1.511	7.074	0.000
z	0.000	0.000	3.662

<r²>	83.445
(<r²>)^1/2	9.135