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	hartrees
Energy at 0K	-876.869454
Energy at 298.15K	-876.870343
HF Energy	-876.869454
Nuclear repulsion energy	131.551785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1240	1223	97.19
2	A'	468	462	144.50
3	A'	290	286	3.54

Atom	x (Å)	y (Å)
P1	0.000	0.836
O2	1.473	0.872
Cl3	-0.693	-1.149

	P1	O2	Cl3
P1		1.4738	2.1027
O2	1.4738		2.9630
Cl3	2.1027	2.9630

Number	Element	Mulliken
1	P	0.524
2	O	-0.332
3	Cl	-0.192

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

using model chemistry: B97D3/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
	-1.593	0.769	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	5.496	1.514	0.000
y	1.514	7.093	0.000
z	0.000	0.000	3.641

<r²>	83.641
(<r²>)^1/2	9.146