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	hartrees
Energy at 0K	-876.523033
Energy at 298.15K	-876.523969
HF Energy	-876.523033
Nuclear repulsion energy	131.785233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1284	1233	127.07
2	A'	498	478	175.48
3	A'	305	292	6.00

Atom	x (Å)	y (Å)
P1	0.000	0.840
O2	1.479	0.843
Cl3	-0.696	-1.138

	P1	O2	Cl3
P1		1.4788	2.0961
O2	1.4788		2.9415
Cl3	2.0961	2.9415

Number	Element	Mulliken
1	P	0.568
2	O	-0.355
3	Cl	-0.213

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

using model chemistry: HSEh1PBE/TZVP

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
	-1.714	1.140	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	5.015	1.583	0.000
y	1.583	6.465	0.000
z	0.000	0.000	2.941

<r²>	83.414
(<r²>)^1/2	9.133