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	hartrees
Energy at 0K	-876.879708
Energy at 298.15K	-876.880572
HF Energy	-876.879708
Nuclear repulsion energy	130.400823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1216	1216	95.57
2	A'	456	456	137.47
3	A'	280	280	3.52

Atom	x (Å)	y (Å)
P1	0.000	0.844
O2	1.482	0.888
Cl3	-0.698	-1.162

	P1	O2	Cl3
P1		1.4829	2.1241
O2	1.4829		2.9927
Cl3	2.1241	2.9927

Number	Element	Mulliken
1	P	0.514
2	O	-0.321
3	Cl	-0.193

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

using model chemistry: BLYP/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
	-1.626	0.850	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	5.574	1.578	0.000
y	1.578	7.245	0.000
z	0.000	0.000	3.642

<r²>	85.131
(<r²>)^1/2	9.227