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	hartrees
Energy at 0K	-875.192535
Energy at 298.15K	-875.193552
HF Energy	-875.192535
Nuclear repulsion energy	135.238177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1457	1321	175.84
2	A'	531	482	230.39
3	A'	348	315	5.68

Atom	x (Å)	y (Å)
P1	0.000	0.825
O2	1.428	0.830
Cl3	-0.672	-1.118

	P1	O2	Cl3
P1		1.4276	2.0560
O2	1.4276		2.8644
Cl3	2.0560	2.8644

Number	Element	Mulliken
1	P	0.756
2	O	-0.488
3	Cl	-0.268

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

using model chemistry: HF/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
	-1.981	0.900	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	4.829	1.164	0.000
y	1.164	6.240	0.000
z	0.000	0.000	3.557

<r²>	80.386
(<r²>)^1/2	8.966