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	hartrees
Energy at 0K	-866.435460
Energy at 298.15K	-866.436280
HF Energy	-866.435460
Nuclear repulsion energy	125.617405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1184	1081	24.14
2	A'	495	452	65.94
3	A'	296	270	5.42

Atom	x (Å)	y (Å)
P1	0.000	0.918
O2	1.547	0.787
Cl3	-0.728	-1.180

	P1	O2	Cl3
P1		1.5524	2.2202
O2	1.5524		3.0070
Cl3	2.2202	3.0070

Number	Element	Mulliken
1	P	0.574
2	O	-0.238
3	Cl	-0.336

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

using model chemistry: PBEPBE/STO-3G

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
	0.347	2.934	0.000	2.954
CHELPG
AIM
ESP

	x	y	z
x	2.649	1.451	0.000
y	1.451	3.632	0.000
z	0.000	0.000	0.923

<r²>	86.638
(<r²>)^1/2	9.308