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	hartrees
Energy at 0K	-876.471201
Energy at 298.15K	-876.472106
HF Energy	-876.471201
Nuclear repulsion energy	131.731316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1236	1236	87.34
2	A'	484	484	139.66
3	A'	291	291	3.32

Atom	x (Å)	y (Å)
P1	0.000	0.833
O2	1.479	0.864
Cl3	-0.696	-1.141

	P1	O2	Cl3
P1		1.4790	2.0932
O2	1.4790		2.9580
Cl3	2.0932	2.9580

Number	Element	Mulliken
1	P	0.492
2	O	-0.325
3	Cl	-0.167

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

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
	-1.521	0.700	0.000	1.674
CHELPG
AIM
ESP

	x	y	z
x	5.420	1.499	0.000
y	1.499	7.056	0.000
z	0.000	0.000	3.670

<r²>	83.382
(<r²>)^1/2	9.131