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	hartrees
Energy at 0K	-876.479483
Energy at 298.15K	-876.480388
HF Energy	-876.479483
Nuclear repulsion energy	131.574955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1235	1235	85.80
2	A'	482	482	138.81
3	A'	290	290	3.28

Atom	x (Å)	y (Å)
P1	0.000	0.834
O2	1.480	0.866
Cl3	-0.696	-1.143

	P1	O2	Cl3
P1		1.4801	2.0962
O2	1.4801		2.9617
Cl3	2.0962	2.9617

Number	Element	Mulliken
1	P	0.462
2	O	-0.311
3	Cl	-0.152

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

using model chemistry: PBEPBE/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
	-1.518	0.713	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	5.443	1.504	0.000
y	1.504	7.067	0.000
z	0.000	0.000	3.684

<r²>	83.531
(<r²>)^1/2	9.140