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	hartrees
Energy at 0K	-876.451349
Energy at 298.15K	-876.452286
HF Energy	-876.451349
Nuclear repulsion energy	132.318632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1284	1225	130.11
2	A'	503	481	180.01
3	A'	306	292	6.42

Atom	x (Å)	y (Å)
P1	0.000	0.833
O2	1.476	0.842
Cl3	-0.695	-1.131

	P1	O2	Cl3
P1		1.4763	2.0832
O2	1.4763		2.9338
Cl3	2.0832	2.9338

Number	Element	Mulliken
1	P	0.566
2	O	-0.411
3	Cl	-0.155

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

using model chemistry: HSEh1PBE/6-31+G**

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
	-1.720	1.108	0.000	2.046
CHELPG
AIM
ESP

	x	y	z
x	5.586	1.576	0.000
y	1.576	6.845	0.000
z	0.000	0.000	3.465

<r²>	83.091
(<r²>)^1/2	9.115