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	hartrees
Energy at 0K	-876.796198
Energy at 298.15K	-876.797103
HF Energy	-876.796198
Nuclear repulsion energy	131.066523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1272	1222	99.17
2	A'	483	465	162.69
3	A'	295	283	5.85

Atom	x (Å)	y (Å)
P1	0.000	0.840
O2	1.479	0.874
Cl3	-0.696	-1.153

	P1	O2	Cl3
P1		1.4793	2.1107
O2	1.4793		2.9730
Cl3	2.1107	2.9730

Number	Element	Mulliken
1	P	0.657
2	O	-0.409
3	Cl	-0.247

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

using model chemistry: B3LYP/6-31G**

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
	-1.383	1.334	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	4.622	1.625	0.000
y	1.625	6.297	0.000
z	0.000	0.000	2.849

<r²>	84.345
(<r²>)^1/2	9.184