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	hartrees
Energy at 0K	-870.718993
Energy at 298.15K	-870.719814
HF Energy	-870.718993
Nuclear repulsion energy	124.331681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1321	1197	93.92
2	A'	415	376	145.54
3	A'	269	244	8.32

Atom	x (Å)	y (Å)
P1	0.000	0.927
O2	1.508	0.915
Cl3	-0.710	-1.248

	P1	O2	Cl3
P1		1.5080	2.2876
O2	1.5080		3.0976
Cl3	2.2876	3.0976

Number	Element	Mulliken
1	P	1.090
2	O	-0.631
3	Cl	-0.459

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

using model chemistry: HF/3-21G

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
	-1.113	3.693	0.000	3.857
CHELPG
AIM
ESP

	x	y	z
x	4.222	1.971	0.000
y	1.971	6.643	0.000
z	0.000	0.000	1.964

<r²>	93.414
(<r²>)^1/2	9.665