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	hartrees
Energy at 0K	-872.629260
Energy at 298.15K	-872.630087
HF Energy	-872.629260
Nuclear repulsion energy	128.690235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1207	1199	59.11
2	A'	433	430	126.06
3	A'	271	269	5.47

Atom	x (Å)	y (Å)
P1	0.000	0.845
O2	1.504	0.921
Cl3	-0.708	-1.179

	P1	O2	Cl3
P1		1.5061	2.1442
O2	1.5061		3.0500
Cl3	2.1442	3.0500

Number	Element	Mulliken
1	P	0.577
2	O	-0.308
3	Cl	-0.268

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

using model chemistry: BLYP/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
	-0.924	1.398	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	4.327	1.724	0.000
y	1.724	6.194	0.000
z	0.000	0.000	2.543

<r²>	87.046
(<r²>)^1/2	9.330