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	hartrees
Energy at 0K	-876.797665
Energy at 298.15K	-876.798609
HF Energy	-876.797665
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1324	1324	126.47
2	A'	498	498	202.25
3	A'	313	313	6.60

Atom	x (Å)	y (Å)
P1	0.000	0.836
O2	1.463	0.842
Cl3	-0.688	-1.134

	P1	O2	Cl3
P1		1.4626	2.0877
O2	1.4626		2.9213
Cl3	2.0877	2.9213

Number	Element	Mulliken
1	P	0.723
2	O	-0.452
3	Cl	-0.271

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

using model chemistry: wB97X-D/6-311G*

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
	-1.569	1.471	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	4.625	1.585	0.000
y	1.585	6.268	0.000
z	0.000	0.000	2.804

<r²>	82.851
(<r²>)^1/2	9.102