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	hartrees
Energy at 0K	-876.891077
Energy at 298.15K	-876.892019
HF Energy	-876.891077
Nuclear repulsion energy	130.401170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1214	1214	99.80
2	A'	453	453	141.41
3	A'	279	279	3.30

Atom	x (Å)	y (Å)
P1	0.000	0.844
O2	1.482	0.887
Cl3	-0.697	-1.162

	P1	O2	Cl3
P1		1.4827	2.1244
O2	1.4827		2.9920
Cl3	2.1244	2.9920

Number	Element	Mulliken
1	P	0.849
2	O	-0.628
3	Cl	-0.221

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

using model chemistry: BLYP/aug-cc-pV(T+d)Z

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
	-1.607	0.831	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	6.691	1.478	0.000
y	1.478	8.226	0.000
z	0.000	0.000	4.856

<r²>	85.360
(<r²>)^1/2	9.239