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	hartrees
Energy at 0K	-876.882914
Energy at 298.15K	-876.883866
HF Energy	-876.882914
Nuclear repulsion energy	133.768851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1312	1312	114.84
2	A'	508	508	170.63
3	A'	311	311	3.84

Atom	x (Å)	y (Å)
P1	0.000	0.824
O2	1.457	0.839
Cl3	-0.685	-1.122

	P1	O2	Cl3
P1		1.4567	2.0635
O2	1.4567		2.9042
Cl3	2.0635	2.9042

Number	Element	Mulliken
1	P	0.485
2	O	-0.269
3	Cl	-0.215

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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
	-1.736	0.601	0.000	1.837
CHELPG
AIM
ESP

	x	y	z
x	6.048	1.266	0.000
y	1.266	7.340	0.000
z	0.000	0.000	4.493

<r²>	81.472
(<r²>)^1/2	9.026