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	hartrees
Energy at 0K	-876.772051
Energy at 298.15K	-876.772990
HF Energy	-876.772051
Nuclear repulsion energy	132.515013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1294	1244	106.90
2	A'	500	480	162.74
3	A'	305	293	3.95

Atom	x (Å)	y (Å)
P1	0.000	0.833
O2	1.469	0.847
Cl3	-0.691	-1.134

	P1	O2	Cl3
P1		1.4688	2.0849
O2	1.4688		2.9304
Cl3	2.0849	2.9304

Number	Element	Mulliken
1	P	0.533
2	O	-0.342
3	Cl	-0.191

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

using model chemistry: B3PW91/cc-pVTZ

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
x	5.252	1.419	0.000
y	1.419	6.809	0.000
z	0.000	0.000	3.599

<r²>	82.505
(<r²>)^1/2	9.083