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	hartrees
Energy at 0K	-875.214928
Energy at 298.15K	-875.215945
HF Energy	-875.214928
Nuclear repulsion energy	135.121615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1454	1321	174.87
2	A'	529	481	228.75
3	A'	347	316	5.39

Atom	x (Å)	y (Å)
P1	0.000	0.827
O2	1.428	0.829
Cl3	-0.672	-1.120

	P1	O2	Cl3
P1		1.4280	2.0591
O2	1.4280		2.8651
Cl3	2.0591	2.8651

Number	Element	Mulliken
1	P	1.257
2	O	-0.902
3	Cl	-0.355

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

using model chemistry: HF/aug-cc-pVQZ

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
	-1.939	0.866	0.000	2.124
CHELPG
AIM
ESP

	x	y	z
x	5.629	1.046	0.000
y	1.046	6.943	0.000
z	0.000	0.000	4.515

<r²>	80.581
(<r²>)^1/2	8.977