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	hartrees
Energy at 0K	-876.885908
Energy at 298.15K	-876.886861
HF Energy	-876.885908
Nuclear repulsion energy	133.595414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1314	1314	113.53
2	A'	511	511	169.85
3	A'	312	312	4.13

Atom	x (Å)	y (Å)
P1	0.000	0.825
O2	1.458	0.842
Cl3	-0.686	-1.124

	P1	O2	Cl3
P1		1.4585	2.0658
O2	1.4585		2.9092
Cl3	2.0658	2.9092

Number	Element	Mulliken
1	P	0.547
2	O	-0.357
3	Cl	-0.190

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

using model chemistry: mPW1PW91/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
	-1.742	0.679	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	5.281	1.367	0.000
y	1.367	6.708	0.000
z	0.000	0.000	3.612

<r²>	81.469
(<r²>)^1/2	9.026