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	hartrees
Energy at 0K	-874.940843
Energy at 298.15K	-874.941698
HF Energy	-874.940843
Nuclear repulsion energy	125.739699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1201	1084	115.16
2	A'	446	402	168.85
3	A'	284	256	8.81

Atom	x (Å)	y (Å)
P1	0.000	0.908
O2	1.530	0.845
Cl3	-0.720	-1.199

	P1	O2	Cl3
P1		1.5314	2.2268
O2	1.5314		3.0398
Cl3	2.2268	3.0398

Number	Element	Mulliken
1	P	1.086
2	O	-0.678
3	Cl	-0.408

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

using model chemistry: HF/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
	-1.906	3.072	0.000	3.615
CHELPG
AIM
ESP

	x	y	z
x	4.813	1.954	0.000
y	1.954	6.600	0.000
z	0.000	0.000	2.231

<r²>	90.800
(<r²>)^1/2	9.529