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	hartrees
Energy at 0K	-876.425756
Energy at 298.15K	-876.426623
HF Energy	-876.425756
Nuclear repulsion energy	130.035311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1218	1207	97.57
2	A'	456	452	152.44
3	A'	281	278	5.37

Atom	x (Å)	y (Å)
P1	0.000	0.849
O2	1.488	0.880
Cl3	-0.700	-1.163

	P1	O2	Cl3
P1		1.4887	2.1304
O2	1.4887		2.9938
Cl3	2.1304	2.9938

Number	Element	Mulliken
1	P	0.643
2	O	-0.399
3	Cl	-0.244

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

using model chemistry: PBEPBE/6-311G**

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
	-1.358	1.393	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	4.899	1.790	0.000
y	1.790	6.858	0.000
z	0.000	0.000	2.840

<r²>	85.750
(<r²>)^1/2	9.260