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	hartrees
Energy at 0K	-875.188948
Energy at 298.15K	-875.189964
HF Energy	-875.188948
Nuclear repulsion energy	135.389560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1456	1323	176.09
2	A'	529	481	230.65
3	A'	347	316	5.25

Atom	x (Å)	y (Å)
P1	0.000	0.824
O2	1.425	0.830
Cl3	-0.671	-1.118

	P1	O2	Cl3
P1		1.4253	2.0545
O2	1.4253		2.8610
Cl3	2.0545	2.8610

Number	Element	Mulliken
1	P	0.708
2	O	-0.409
3	Cl	-0.299

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

using model chemistry: HF/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
	-1.941	0.807	0.000	2.102
CHELPG
AIM
ESP

	x	y	z
x	5.485	1.046	0.000
y	1.046	6.803	0.000
z	0.000	0.000	4.359

<r²>	80.394
(<r²>)^1/2	8.966