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	hartrees
Energy at 0K	-875.206687
Energy at 298.15K
HF Energy	-875.206687
Nuclear repulsion energy	135.164561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1457	1457	175.80
2	A'	530	530	229.40
3	A'	347	347	5.40

Atom	x (Å)	y (Å)
P1	0.000	0.825
O2	1.428	0.830
Cl3	-0.672	-1.119

	P1	O2	Cl3
P1		1.4282	2.0574
O2	1.4282		2.8656
Cl3	2.0574	2.8656

Number	Element	Mulliken
1	P	1.000
2	O	-0.765
3	Cl	-0.235

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

using model chemistry: HF/aug-cc-pCVTZ

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
	-1.946	0.837	0.000	2.119
CHELPG
AIM
ESP

	x	y	z
x	5.606	1.045	0.000
y	1.045	6.920	0.000
z	0.000	0.000	4.480

<r²>	80.553
(<r²>)^1/2	8.975