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	hartrees
Energy at 0K	-876.459437
Energy at 298.15K
HF Energy	-876.459437
Nuclear repulsion energy	132.685600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1279	1279	99.33
2	A'	509	509	166.05
3	A'	309	309	5.04

Atom	x (Å)	y (Å)
P1	0.000	0.830
O2	1.471	0.844
Cl3	-0.692	-1.130

	P1	O2	Cl3
P1		1.4707	2.0784
O2	1.4707		2.9278
Cl3	2.0784	2.9278

Number	Element	Mulliken
1	P	0.546
2	O	-0.334
3	Cl	-0.212

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

using model chemistry: PBE1PBE/cc-pV(D+d)Z

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
	-1.514	1.015	0.000	1.823
CHELPG
AIM
ESP

	x	y	z
x	4.448	1.476	0.000
y	1.476	6.002	0.000
z	0.000	0.000	2.810

<r²>	82.233
(<r²>)^1/2	9.068