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	hartrees
Energy at 0K	-876.695373
Energy at 298.15K	-876.696130
HF Energy	-876.695373
Nuclear repulsion energy	122.642549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1064	1024	69.39
2	A'	413	397	100.13
3	A'	244	235	6.31

Atom	x (Å)	y (Å)
P1	0.000	0.915
O2	1.578	0.892
Cl3	-0.743	-1.227

	P1	O2	Cl3
P1		1.5783	2.2676
O2	1.5783		3.1426
Cl3	2.2676	3.1426

Number	Element	Mulliken
1	P	0.785
2	O	-0.493
3	Cl	-0.292

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

using model chemistry: TPSSh/6-31G

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
	-1.279	2.294	0.000	2.626
CHELPG
AIM
ESP

	x	y	z
x	5.097	2.256	0.000
y	2.256	7.080	0.000
z	0.000	0.000	2.311

<r²>	93.900
(<r²>)^1/2	9.690