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	hartrees
Energy at 0K	-876.516147
Energy at 298.15K	-876.517055
HF Energy	-876.358495
Nuclear repulsion energy	130.767403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1224	1168	96.84
2	A'	483	461	175.00
3	A'	295	282	6.24

Atom	x (Å)	y (Å)
P1	0.000	0.846
O2	1.490	0.852
Cl3	-0.701	-1.147

	P1	O2	Cl3
P1		1.4898	2.1125
O2	1.4898		2.9658
Cl3	2.1125	2.9658

Number	Element	Mulliken
1	P	0.581
2	O	-0.351
3	Cl	-0.230

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

using model chemistry: B2PLYP/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
	-1.609	1.292	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	5.168	1.687	0.000
y	1.687	6.603	0.000
z	0.000	0.000	2.919

<r²>	84.608
(<r²>)^1/2	9.198