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	hartrees
Energy at 0K	-872.275864
Energy at 298.15K	-872.276798
HF Energy	-872.275864
Nuclear repulsion energy	132.270718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1307	1255	75.94
2	A'	498	478	168.57
3	A'	305	293	6.08

Atom	x (Å)	y (Å)
P1	0.000	0.824
O2	1.481	0.860
Cl3	-0.697	-1.131

	P1	O2	Cl3
P1		1.4814	2.0754
O2	1.4814		2.9511
Cl3	2.0754	2.9511

Number	Element	Mulliken
1	P	0.636
2	O	-0.356
3	Cl	-0.280

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

using model chemistry: PBE1PBE/3-21G

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
	-1.191	1.278	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	4.174	1.517	0.000
y	1.517	5.657	0.000
z	0.000	0.000	2.560

<r²>	82.998
(<r²>)^1/2	9.110