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	hartrees
Energy at 0K	-876.551666
Energy at 298.15K	-876.552616
HF Energy	-876.551666
Nuclear repulsion energy	133.688681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1309	1309	114.01
2	A'	507	507	169.86
3	A'	310	310	3.81

Atom	x (Å)	y (Å)
P1	0.000	0.825
O2	1.458	0.839
Cl3	-0.686	-1.123

	P1	O2	Cl3
P1		1.4578	2.0645
O2	1.4578		2.9058
Cl3	2.0645	2.9058

Number	Element	Mulliken
1	P	0.491
2	O	-0.272
3	Cl	-0.219

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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
	-1.729	0.611	0.000	1.834
CHELPG
AIM
ESP

	x	y	z
x	6.073	1.272	0.000
y	1.272	7.383	0.000
z	0.000	0.000	4.501

<r²>	81.584
(<r²>)^1/2	9.032